lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2cc(/C=C/n3ccnc3)ccc2n1
InChIKey: ULTZJAJIZBBKSG-FNORWQNLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was evaluated for the inhibition of human blood platelet, thromboxane A2 synthase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 237.26, ALogP 2.76, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(F)cc3)c2)C[C@H]1C
InChIKey: HDZFNUZTCRVTGO-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C
InChIKey: XMYOENPYRITJKJ-UALAUUDGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 497.68, ALogP 5.38, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CC(C)CSc1nc(O)cc(Cc2c(F)cccc2F)n1
InChIKey: ODPVQJLQKDFBGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.37, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCCN2C(=O)CSC2=O)CC1
InChIKey: SAJRFAVYAIWUNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.46, ALogP 1.55, HBA 7, HBD 0, PSA 80.54, QED 0.71
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: OOVOMPCQLMFEDT-ZDUSSCGKSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCO)CC2)c(F)c1
InChIKey: POIOHFUNIKZZMK-ATIYNZHBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.67, ALogP 2.7, HBA 7, HBD 3, PSA 113.42, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1c2ccccc2CCc2ccccc21
InChIKey: DTNUUCGDOGDUBL-NHTZSVLLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1083.21
Compound (SMILES): CC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JNMRBSLUOYEORH-LNZSLCJFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1124.27
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NXCOTRHNIBGFLM-ZYWWURNJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1126.24
Compound (SMILES): COCC1CCCN1CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: CCUWFRBLNGOQSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.42, ALogP 4.67, HBA 6, HBD 2, PSA 90.28, QED 0.46
Compound (SMILES): O=C1CSC(=O)N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: MHUSLRYXIOMEHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.44, ALogP 1.68, HBA 6, HBD 0, PSA 56.75, QED 0.74
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C(CCCC(=O)O)CCC[C@@]21C
InChIKey: GNNWYNIVILNUKO-IRSOCFNDSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for the inhibitory activity against human Cell division cycle 25A
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.56, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C=C/C(=O)O)CCC[C@@]21C
InChIKey: ANYMJHVXVDISBK-BDPPUNQWSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required for the inhibitory activity against human Cell division cycle 25A
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 332.53, ALogP 6.23, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccco1)C(C)(C)C
InChIKey: VAACCYXFCGCYPX-CZUORRHYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.43, ALogP 2.65, HBA 5, HBD 2, PSA 99.85, QED 0.29
Compound (SMILES): CCCCCCCCCCCCOc1c(F)c(O)c([N+](=O)[O-])c(F)c1F
InChIKey: BFKRSGFDWOQSQH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: In vitro inhibition of rat brain cytosol farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 6.02, HBA 4, HBD 1, PSA 72.6, QED 0.2
Compound (SMILES): O=C(N[C@@H](CS)Cc1c[nH]c2ccccc12)C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: VCQRCFTZJGFUNP-HHHXNRCGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.69, ALogP 5.27, HBA 3, HBD 3, PSA 65.2, QED 0.28
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c(O)c([N+](=O)[O-])c(F)c1F
InChIKey: LBMUODAREIABHC-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: In vitro inhibition of rat brain cytosol farnesyl transferase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.44, ALogP 6.52, HBA 4, HBD 1, PSA 72.6, QED 0.21
Compound (SMILES): O=[N+]([O-])c1c(O)c(F)c(OCc2ccccc2)c(F)c1F
InChIKey: XNWNAJGWAMWNLA-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: In vitro inhibition of rat brain cytosol Geranylgeranyl transferase type I
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 299.2, ALogP 3.3, HBA 4, HBD 1, PSA 72.6, QED 0.53
Compound (SMILES): CNC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: HJNUQOATQYFGFP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.45, ALogP 2.11, HBA 3, HBD 5, PSA 128.84, QED 0.37
Compound (SMILES): CC(C)OC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: GDEYPAOKQJBBOZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.49, ALogP 3.31, HBA 4, HBD 4, PSA 126.04, QED 0.3
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)cc1
InChIKey: FWDUNHQEFRRJAV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.09, ALogP 7.71, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2ccc(CN3CCCCC3)o2)C1=C(C#N)C#N
InChIKey: IHXJHOWUVRERPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 460.58, ALogP 3.44, HBA 8, HBD 1, PSA 91.7, QED 0.45
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N[C@@H](CS)Cc1c[nH]c2ccccc12
InChIKey: ARWBAFDATSDNGH-JOCHJYFZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.57, ALogP 4.95, HBA 3, HBD 3, PSA 54.12, QED 0.33
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2cccc(F)c2)n1
InChIKey: PVOAFHQAHATDKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 292.38, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(CCNCc3ccc(CN4CCCCC4)o3)C2=C(C#N)C#N)c1
InChIKey: GUSYARONYRUHIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.58, ALogP 3.44, HBA 8, HBD 1, PSA 91.7, QED 0.45
Compound (SMILES): CC(=O)NC1C(N)C=C(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIKey: NKENBBIXEGPQLS-NZZKMWLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibition of Influenza A Sialidase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 290.27, ALogP -3.1, HBA 7, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(CCNCc3ccc(CN4CCCCC4)o3)C2=C(C#N)C#N)cc1
InChIKey: YIJQMOIDSYGDRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.58, ALogP 3.44, HBA 8, HBD 1, PSA 91.7, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(CCNCc3ccc(CN4CCCCC4)o3)C2=C(C#N)C#N)cc1
InChIKey: ZUSKQPQHKLROQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 444.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.47, QED 0.49
Compound (SMILES): CC(=N)NCCCSC[C@H](N)C(=O)O
InChIKey: RGJDUKGVWOHYLR-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CC(=N)NCCS(=O)(=O)CCC(N)C(=O)O
InChIKey: PYEUMXNYKBZUOL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP -1.21, HBA 5, HBD 4, PSA 133.34, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: LKGONUQLONFMCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.79, ALogP 2.5, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: DZUOQMBJJSBONO-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1
InChIKey: DTSANQSRTBGPPK-DEOSSOPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.67, ALogP 4.8, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): O=C(NNc1ccccc1)c1ccccc1
InChIKey: CKLPECFHCLIYKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
InChIKey: LODGIKWNLDQZBM-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 14047 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.36, ALogP 2.88, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CCN1CCc2cc(Br)cc(OC)c2C1Cc1ccccc1O
InChIKey: FIENLMYHKXXOLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.29, ALogP 4.33, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COc1cc(Br)cc2c1C(Cc1ccccc1O)N(C)CC2
InChIKey: DLXCJDASYOASBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 362.27, ALogP 3.94, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC(=N)NCC[S+]([O-])CCC(N)C(=O)O
InChIKey: NNZROOPGKWVHJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP -0.88, HBA 4, HBD 4, PSA 122.26, QED 0.26
Compound (SMILES): CC(=N)NCCOCCC(N)C(=O)O
InChIKey: FKMADZQWMYNYLY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 203.24, ALogP -0.61, HBA 4, HBD 4, PSA 108.43, QED 0.25
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cc(Br)cc(O)c1-3
InChIKey: KHTGEMLTFUDITR-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: YYADTQZDIVKTET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.33, ALogP 3.27, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): COc1ccc(NNC(=O)c2ccccc2)cc1
InChIKey: BNXWLNCRSLYPFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cc1ccc(NNC(=O)c2ccccc2)cc1
InChIKey: CNGVURRRRSANRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.75, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: TVQQGOLXTDUULU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.14, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(NNc1ccccc1)c1ccc(Cl)cc1
InChIKey: FHLLMNAAJMLCIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.7, ALogP 3.1, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)NC(Cc1ccccc1)C(=O)N(C)C(C)c1ccccc1)C(C)O
InChIKey: CIZNXIPAQXGUOX-PERDHIHHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonistic activity against Tachykinin receptor 2 was determined in the rat colon muscularis mucosae (RC)
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 653.78, ALogP 3.16, HBA 7, HBD 4, PSA 149.84, QED 0.17
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(Br)c(O)c1-3
InChIKey: LOSIOYLXOVSGIE-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1cc(Br)cc(O)c1-3
InChIKey: KHTGEMLTFUDITR-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(NNC(=O)c2ccccc2)cc1
InChIKey: JIBWASVUXGNHRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 1.85, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1ccccc1
InChIKey: JQDUOCCITWQNES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.7, ALogP 3.1, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(-c3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIKey: MAXGWTGCLOXELV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.48, ALogP 3.97, HBA 5, HBD 0, PSA 69.03, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(NOC(C)=O)C3)cc1
InChIKey: IHYKWEIOYZLOQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4.13, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(Cl)c(O)c1-3
InChIKey: QWRGYVDBJAIMPS-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 285.77, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(O)C3)cc1
InChIKey: CFWCZPFWDBOUHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.05, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: PRAVQSTUHDHGPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.81, ALogP 5.07, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CC(=N)NCCSC[C@H](N)C(=O)O
InChIKey: KQPLTXABUXNVDD-LURJTMIESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.28, ALogP -0.28, HBA 4, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): Nc1ccccc1-c1nc2ccccc2nc1O
InChIKey: IAPFVKXVLLERHC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.26, ALogP 2.58, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AMTKNUDRCUERFP-DXRQPORESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 414.41, ALogP 2.76, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnnc(O)c2-c2ccccc2)cc1
InChIKey: QGBSCUCCDMTHNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 326.38, ALogP 2.92, HBA 5, HBD 1, PSA 80.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2-c2ccccc2)cc1
InChIKey: ZKTVARMORRKSIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.4, ALogP 3.54, HBA 5, HBD 0, PSA 69.03, QED 0.66
Compound (SMILES): CC(=N)NCC[S+]([O-])C[C@@H](N)C(=O)O
InChIKey: VNPLSLSSVUBDKG-NFSFSXTOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 221.28, ALogP -1.27, HBA 4, HBD 4, PSA 122.26, QED 0.25
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(N(O)C(C)=O)C3)cc1
InChIKey: VSLGAQIMMRYLRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4.3, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: SOXCONLVKYENQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 340.4, ALogP 2.52, HBA 5, HBD 0, PSA 69.03, QED 0.73
Compound (SMILES): CCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: WDBUJQKFRINDKP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(=N)NCCOC[C@H](N)C(=O)O
InChIKey: JMVMEPGMGYPFIU-LURJTMIESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 189.21, ALogP -1, HBA 4, HBD 4, PSA 108.43, QED 0.24
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1c(Br)ccc(O)c1-3
InChIKey: YDXYUMUNNLVNQU-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccc(Br)cc1)[C@H]1CCCCN1
InChIKey: NQCQKRSMDNIJTR-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
InChIKey: BIQKMOUAVXIPRL-LDVJMBRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibition of cathepsin D
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.66, ALogP 1.24, HBA 6, HBD 6, PSA 165.06, QED 0.18
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)c3c2CCC3)cc1
InChIKey: LAHNGPIIMDWGRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.79, ALogP 4.68, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3c2CCCC3)cc1
InChIKey: QREZHCGVGKVZBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 274.37, ALogP 4.42, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCC3)cc1
InChIKey: GOUKFKRPAQNYGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.23, ALogP 5.33, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): O=C(Cc1c(SSc2[nH]c3ccccc3c2CC(=O)NCc2ccccc2)[nH]c2ccccc12)NCc1ccccc1
InChIKey: ATSKCEZXZQLMAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 590.77, ALogP 7.17, HBA 4, HBD 4, PSA 89.78, QED 0.12
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)Nc2ccccc2)[nH]c2ccccc12)Nc1ccccc1
InChIKey: MGXQRBDSSCCBIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 590.77, ALogP 8.59, HBA 4, HBD 4, PSA 89.78, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2OCC2CC2)cc1
InChIKey: FTANNSIJDUITEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.5, ALogP 3.15, HBA 6, HBD 0, PSA 78.26, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(C3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: QMHLMOLMMIDGSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 384.43, ALogP 3.45, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CCC3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: JFYYWMSXKJHUFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.49, ALogP 3.92, HBA 5, HBD 0, PSA 69.03, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: NRXNITPRTPIEKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.46, ALogP 3.53, HBA 5, HBD 0, PSA 69.03, QED 0.66
Compound (SMILES): Cc1cc(O)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: AALCLFKWJWRTAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 259.7, ALogP 3.06, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Sc2ccccc2)cc1
InChIKey: KDTLJGOHMIZKCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.57, ALogP 4.51, HBA 6, HBD 0, PSA 69.03, QED 0.43
Compound (SMILES): CC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIKey: CMCUIBJDJUGWQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.48, ALogP 3.15, HBA 6, HBD 0, PSA 78.26, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1
InChIKey: MJVAKULOJYYPNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.53, ALogP 4.34, HBA 5, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)N1
InChIKey: NXQJDVBMMRCKQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 176.18, ALogP 0.57, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 262.27, ALogP -0.79, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): Cc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: QUMKJDPMSLSPOM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CNC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NC)[nH]c2ccccc12
InChIKey: YZHVMIJXSAQUTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.63, ALogP 4.81, HBA 4, HBD 4, PSA 89.78, QED 0.27
Compound (SMILES): CCCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: FKVSAFVBRJTDFF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 486.6, ALogP 5.37, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): CN(C)C(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)N(C)C)[nH]c2ccccc12
InChIKey: CFTJYIOLGANXGV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.69, ALogP 5.49, HBA 4, HBD 2, PSA 72.2, QED 0.3
Compound (SMILES): CC(=O)NC(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MTTNYIXYAZMASA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 732.93, ALogP 6.18, HBA 6, HBD 6, PSA 147.98, QED 0.07
Compound (SMILES): CCN1CCc2cc(OC)cc(Br)c2C1Cc1ccccc1O
InChIKey: TYEIZCYTFJEVNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.29, ALogP 4.33, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COc1cc(Br)c2c(c1)CCN(C)C2Cc1ccccc1O
InChIKey: MKINKQXZCCTYOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.27, ALogP 3.94, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CONC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NOC)[nH]c2ccccc12
InChIKey: BYVXOMRKIJSLRU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 498.63, ALogP 4.67, HBA 6, HBD 4, PSA 108.24, QED 0.18
Compound (SMILES): Cc1ccc(NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: DTCIOOIQPABRIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.72, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): NC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(N)=O)[nH]c2ccccc12
InChIKey: HMHMZJJRNBZGQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.58, ALogP 4.28, HBA 4, HBD 4, PSA 117.76, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CCN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: MUNDNNLSVBKBJD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated for the ability to inhibit thymidylate synthase from Lactobacillus casei cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.49, ALogP 0.85, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: FELVKNQXOFEZOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.47, ALogP 4.2, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: BTVCUBHJRIGKQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.49, ALogP 4.09, HBA 5, HBD 0, PSA 69.03, QED 0.59
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CCc2c(SSc3[nH]c4ccccc4c3CCC(=O)NCc3ccc(C(=O)OC)cc3)[nH]c3ccccc23)cc1
InChIKey: SEFPCKRFUORUQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 734.9, ALogP 7.52, HBA 8, HBD 4, PSA 142.38, QED 0.06
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CCc2c(SSc3[nH]c4ccccc4c3CCC(=O)NCc3ccc(C(=O)OC)c(O)c3)[nH]c3ccccc23)cc1O
InChIKey: WNVTVRRFAUAZBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 766.9, ALogP 6.93, HBA 10, HBD 6, PSA 182.84, QED 0.05
Compound (SMILES): CCCCc1cc(NCCC)nc(NCCC)n1
InChIKey: UYWCDBMUBBSZOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.39, ALogP 3.46, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3cccnc3)c(=O)c2-c2ccccc2)cc1
InChIKey: FVXJFRRMEFNCJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.49, ALogP 3.42, HBA 6, HBD 0, PSA 81.92, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3cccs3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: VNSGKCTWIGVDCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 < 410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 440.52, ALogP 4.23, HBA 6, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in A2780/ADR cells by calcein AM assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C
InChIKey: JJWITJNSXCXULM-YVUMSICPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase after 10 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DPEDHVVGXYCGHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.64, ALogP 5.51, HBA 8, HBD 2, PSA 122.47, QED 0.22
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BQDLWBDJSHZVCH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.68, ALogP 4.42, HBA 9, HBD 2, PSA 146.56, QED 0.21
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OITGFXPYRFTDNP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 575.1, ALogP 5.06, HBA 8, HBD 2, PSA 137.33, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CC3)c(=O)c2-c2ccccc2)cc1
InChIKey: JLROYHWJEFEGOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.47, ALogP 3.39, HBA 5, HBD 0, PSA 69.03, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)cc1
InChIKey: UZSSWEJATUDXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.93, ALogP 4.2, HBA 7, HBD 0, PSA 91.15, QED 0.42
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCCc2ccccc2)[nH]c2ccccc12)NCCc1ccccc1
InChIKey: MPGQFAMKTLPOPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 646.88, ALogP 8.03, HBA 4, HBD 4, PSA 89.78, QED 0.09
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCc2ccc(C(=O)O)cc2)[nH]c2ccccc12)NCc1ccc(C(=O)O)cc1
InChIKey: WFDPOLGETIKDCU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 706.85, ALogP 7.34, HBA 6, HBD 6, PSA 164.38, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: BAANCUNWZQTTOM-BDVNWRIRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin mediated Tyr-Gly-Aer-p- nitroaniline
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1433.7
Compound (SMILES): O=C(CCC1C(S)=Nc2ccccc21)NCc1ccccc1
InChIKey: FRECTLXXXNGYET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 310.42, ALogP 3.84, HBA 2, HBD 2, PSA 41.46, QED 0.81
Compound (SMILES): NC(=O)CCC1C(S)=Nc2ccccc21
InChIKey: HNVREGXKMXLVDH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.3, ALogP 2.01, HBA 2, HBD 2, PSA 55.45, QED 0.75