lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(c2nc3cc(Br)ccc3[nH]2)CC1
InChIKey: JDNSEHIHGMTNPI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 426.24, ALogP 4.07, HBA 4, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: ZGEGHWWAMJAODB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)C1NC(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CN2C(=O)c3cc4ccc(N(C)C)cc4cc3C2=O)C(N)=O)Cc2ccccc21
InChIKey: XJJAERVDDMSANL-TXQDRJNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes
Measurement: Ki = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 805.89, ALogP 1.54, HBA 11, HBD 7, PSA 254.56, QED 0.08
Compound (SMILES): C[C@H](O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
InChIKey: MVTYPGQUVNWNEB-OLZOCXBDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.94, ALogP 6.48, HBA 5, HBD 2, PSA 68.28, QED 0.22
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: KVAMNKDTDYENRF-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.41, ALogP 1.41, HBA 6, HBD 2, PSA 111.89, QED 0.78
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)NCCOCCOCC)C(=O)N[C@H](Cc2ccc(NC(=O)NCCOCCOCC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: RQUVCGPIIWGBQP-HQCNFOQISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1884.68
Compound (SMILES): CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NOC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IWTHHASIDMGNDN-ABWRNTMPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1575.23
Compound (SMILES): CCCCCCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: FFELJISJCSTAFN-ILLQJYCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1679.43
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: VSPBUXMHBOITMH-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-FCHUYYIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: ZQEBKQUIKOLFRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2cc3ccccc3s2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: AQFJEFUFERVZLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.53, ALogP 7.2, HBA 5, HBD 1, PSA 48.05, QED 0.24
Compound (SMILES): FC(F)(F)c1cc(N2CCCCC2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: HHTJUOATJDYQCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.48, ALogP 5.31, HBA 5, HBD 1, PSA 51.29, QED 0.5
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: KQMPRSZTUSSXND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 in presence of ATP
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.38, ALogP 2.13, HBA 7, HBD 2, PSA 119.49, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: GPCDDSGATDSOEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: BUHUUNCDPICPOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 1.08, HBA 5, HBD 3, PSA 113.06, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: KQIYEDLDIYJYPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 534.51, ALogP 6.06, HBA 5, HBD 1, PSA 51.29, QED 0.32
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2
InChIKey: VPJJUDAXEIWYQR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.83, ALogP 3.63, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIKey: FSPQCTGGIANIJZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.44, ALogP 3, HBA 5, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)c1
InChIKey: XYBUBAWPEKATEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 575.44, ALogP 6.89, HBA 5, HBD 1, PSA 57.28, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: VZBVEWNPFLFUCS-FXADVQPWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 585.94, ALogP 5.46, HBA 6, HBD 3, PSA 88.51, QED 0.21
Compound (SMILES): FC(F)(F)c1ccnc(N2CC[C@H]3CNC[C@H]32)n1
InChIKey: LGUHTSNWHUTCTC-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1
InChIKey: MNSHWMCGPFNHKK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 2.89, HBA 8, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NO)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZYLCANLEJMKHHC-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1648.29
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: GSLYUOBUEBSTPA-BWBLBVTNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1662.32
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NCc3ccccc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: JVPDXKIAAGISME-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 530.98, ALogP 5.45, HBA 6, HBD 3, PSA 80.31, QED 0.31
Compound (SMILES): CCCCSc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: NNPBMPLESHIGAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 2.39, HBA 5, HBD 2, PSA 91.8, QED 0.63
Compound (SMILES): CCNc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: FEKVVYPLYASVRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.25, ALogP 0.93, HBA 5, HBD 3, PSA 103.83, QED 0.7
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: UTUCAVNEOKJWJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CSc1sc(-c2nc(C)cs2)c(C)c1-c1ccnc(SCC(=O)Nc2ccccc2Cl)n1
InChIKey: NNVVKOVHRSDRSQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 519.14, ALogP 7.05, HBA 8, HBD 1, PSA 67.77, QED 0.21
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: ZXYMQVABWZXTNI-BBRMVZONSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.4, ALogP 2.15, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: AJBWMHGSVUAWPG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 423.52, ALogP 3.84, HBA 6, HBD 2, PSA 118.41, QED 0.56
Compound (SMILES): Fc1ccc(Cc2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1F
InChIKey: USDZYVNZOTXUIS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 541.45, ALogP 6.19, HBA 4, HBD 1, PSA 48.05, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(-n2nnnc2Cc2cccnc2)c1Cl
InChIKey: FFRBXZXABYMLJL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.71, ALogP 3.32, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): Clc1ccc(Cl)c(-c2ccnc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1
InChIKey: YCYWLCIZCILZPB-ZUZCIYMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.24, ALogP 3.25, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(NC(C)C)n1
InChIKey: RDXBCBNOXIJBTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 233.28, ALogP 1.31, HBA 5, HBD 3, PSA 103.83, QED 0.73
Compound (SMILES): O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1)Nc1ccc(C(F)(F)F)cc1
InChIKey: QECWOSUSNVKLGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 525.34, ALogP 6.86, HBA 6, HBD 1, PSA 80.91, QED 0.22
Compound (SMILES): O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(Cl)cc1
InChIKey: UQVHELVNDYDRGX-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 457.34, ALogP 5.84, HBA 6, HBD 1, PSA 80.91, QED 0.29
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: WJIQCKAAXSQZSL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 405.38, ALogP 3.09, HBA 6, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(Br)n2)c1
InChIKey: PLRZOOMWBABQJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.23, ALogP 2.5, HBA 6, HBD 2, PSA 110.26, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: ZKMRRJOUWKSONY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 234.26, ALogP 1.28, HBA 5, HBD 2, PSA 101.03, QED 0.82
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: RCIPJKSHSPBVLT-YSGKMPHKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 885.02, ALogP 0.81, HBA 11, HBD 11, PSA 309.89, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BBBLQKKIZIIBIA-KVBYWJEESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 678.96, ALogP 6.62, HBA 5, HBD 5, PSA 150.62, QED 0.06
Compound (SMILES): FC(F)(F)c1cc(/C=C/c2ccccc2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: MMFYDYCMTYSGLC-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.48, ALogP 6.49, HBA 4, HBD 1, PSA 48.05, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: JHGRMVKNCSKXLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 347.34, ALogP 3.3, HBA 4, HBD 1, PSA 48.05, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cn[nH]c3)[nH]c2n(CCC)c1=O
InChIKey: FJOWCRNUYDSBQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.34, ALogP 1.1, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OCCN(C)C)n1
InChIKey: IICSLWGDTCOKQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 0.43, HBA 6, HBD 2, PSA 104.27, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OCCC(=O)O)n1
InChIKey: FIMZFHOMDORDLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 264.24, ALogP 0.35, HBA 6, HBD 3, PSA 138.33, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(OC2CCOC2)n1
InChIKey: JZUXWYNHBVWNHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 262.27, ALogP 0.66, HBA 6, HBD 2, PSA 110.26, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: GSAQUTYXPUBDFU-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.45, ALogP 1.08, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4I)CC3)nc2c1
InChIKey: ZVJLLKQCENKWAU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.24, ALogP 3.91, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): CCCCN(CCCC)CC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: SIRGBQYYJHVTIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 2.77, HBA 6, HBD 2, PSA 104.27, QED 0.64
Compound (SMILES): CCCCNCC(=O)Nc1cc(N)c(C#N)c(OCC)n1
InChIKey: KEFGAFQWWUPWSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.36, ALogP 1.26, HBA 6, HBD 3, PSA 113.06, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: OUYIEMLENYKDPH-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.37, ALogP 4.71, HBA 4, HBD 1, PSA 48.05, QED 0.6
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCN=C(N)N)CC4)c3Cl)c2n1
InChIKey: MJEAYKOHKNVCFD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 636.61, ALogP 2.9, HBA 7, HBD 3, PSA 156.24, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: MUXHRGJGWXXYBF-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 569.89, ALogP 6.13, HBA 5, HBD 2, PSA 85.35, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2ccccc2OC)o1
InChIKey: RZDNUHXDWHWWIR-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.43, ALogP 3.62, HBA 7, HBD 1, PSA 103.55, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2cccs2)o1
InChIKey: HKXMUSYUJHMGHH-JTQLQIEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 351.43, ALogP 3.67, HBA 7, HBD 1, PSA 94.32, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.34, ALogP 2.58, HBA 6, HBD 2, PSA 110.29, QED 0.53
Compound (SMILES): CCCCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: BOEQDOKWKLSDFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 4663 nM (pChEMBL 5.329999923706055)
Descriptors: MW 248.29, ALogP 1.67, HBA 5, HBD 2, PSA 101.03, QED 0.77
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(N(C)C(=O)N(CCCl)N=O)cc23)c1
InChIKey: NFRDLORGBPIOJT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.85, ALogP 4.46, HBA 6, HBD 1, PSA 90.79, QED 0.38
Compound (SMILES): CN(C(=O)N(CCCl)N=O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: GBANDHWBCXOTHA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.27, ALogP 4.81, HBA 6, HBD 1, PSA 90.79, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n(Cc3ccccc3)c2c1
InChIKey: LCODEYMRFPTFAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 505.47, ALogP 5.84, HBA 5, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): CC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: OORQUPFVDYRXIS-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 443.39, ALogP 5.1, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): CCC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: LSCYYFXIEWHCPN-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 457.42, ALogP 5.49, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: VMJVHFCACDSBJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 494.24, ALogP 5.08, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2ncc(Br)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: JFKZAACOMOMDJO-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 604.78, ALogP 7.19, HBA 4, HBD 1, PSA 48.05, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)C)o1
InChIKey: BIEDNGLUYFVOFK-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 524.54, ALogP 4.69, HBA 7, HBD 2, PSA 123.42, QED 0.43
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)c(F)c4)n3)cc2)N1
InChIKey: GNLKZOCFPXHKNV-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: XBUTVRGGAPLSNZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 238.31, ALogP 1.68, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CN(C(=O)N(CCCl)N=O)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZLJXNOJTRKIARN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.72, ALogP 4.91, HBA 6, HBD 1, PSA 90.79, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: XAEWSDMNYPRTQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.55, ALogP 7.29, HBA 4, HBD 1, PSA 48.05, QED 0.27
Compound (SMILES): CC(O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: DQGYMDLWMZMJJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.84, ALogP 4.01, HBA 5, HBD 2, PSA 68.28, QED 0.66
Compound (SMILES): OCc1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: SOPLFOMSEVSBPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.81, ALogP 3.45, HBA 5, HBD 2, PSA 68.28, QED 0.69
Compound (SMILES): CCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: MJWAQGWWWAVZBT-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.41, ALogP 3.43, HBA 6, HBD 1, PSA 98.23, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: WRMKMRQOTNABKR-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 369.38, ALogP 3.61, HBA 7, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: ARWUBYOBJLESLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(Cl)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: BHVNIIMPUODVIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: IVMAUBHAANPYCK-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 558.56, ALogP 5.24, HBA 7, HBD 2, PSA 123.42, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)N1
InChIKey: YARHFBRDYSZBIN-PCCBWWKXSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: VLLBWVYPRXIQAU-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 356.45, ALogP 3.39, HBA 4, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: YVMJIVBGYVCKRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.44, ALogP 5.99, HBA 4, HBD 1, PSA 48.05, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: WQGRXFDLFXNGAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.47, ALogP 6.05, HBA 5, HBD 1, PSA 48.05, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: QSFFAUMRNCREGS-NSHDSACASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.36, ALogP 3.06, HBA 7, HBD 1, PSA 107.46, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NCC(F)(F)F)C(=O)c1nnc(-c2ccco2)o1
InChIKey: LDQAOERTIHJZOI-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 430.43, ALogP 3.36, HBA 7, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)c(F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: PFFIRNYRICYMOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.44, ALogP 2.9, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(Cl)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: GIBLVHBJGYMTSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.9, ALogP 3.41, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: JFDKUGGNCNTTKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.51, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
InChIKey: MZAPQJSUWNFJNE-CNEOBQFESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 485.71, ALogP 6.24, HBA 5, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: SILRUCMXYIKULW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 406.46, ALogP 3.43, HBA 6, HBD 3, PSA 130.44, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CN(C)C1=O
InChIKey: MIPMPJNHZAYWQS-PUYQSQJYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 491.45, ALogP 6.59, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): C[C@@H](O[C@H]1CCC(=O)N(C)[C@@H](C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VVDKIQHOQWYCMD-INEOQGJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 491.45, ALogP 6.73, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: OPFGSHJNMXTVDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.48, ALogP 3.07, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: PTIXDWKOEDXQSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.51, ALogP 4.13, HBA 7, HBD 1, PSA 90.5, QED 0.42
Compound (SMILES): COC(=O)/C1=C/c2c([nH]c3ccccc23)/C(C(=O)OC)=C\c2c1[nH]c1ccccc21
InChIKey: PVWALMHWUOWPPA-HCOJNGAVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.42, ALogP 4.39, HBA 4, HBD 2, PSA 84.18, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: QKFIBTRJEFARQH-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: TYUNJJSHOCWVMW-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(CC)o1
InChIKey: QFXNURNWJUSIOB-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 510.51, ALogP 4.13, HBA 7, HBD 2, PSA 123.42, QED 0.46
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1
InChIKey: QHOWTIFZDFDLPJ-IFTQAFPYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.68, ALogP 6.19, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1
InChIKey: QHOWTIFZDFDLPJ-RTYZTCJOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 471.68, ALogP 6.19, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: GHTUFXSMIMCXKN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 440.57, ALogP 4.3, HBA 6, HBD 3, PSA 130.44, QED 0.27
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3ccccn3)c(CCC)c2n1
InChIKey: IQOUMUUIJXJPMR-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of canine retinal cone PDE6
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.54, ALogP 4.37, HBA 9, HBD 1, PSA 115.91, QED 0.27
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccccc2C1
InChIKey: XPBPXSHSZZUSRN-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.4, ALogP 1.13, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: DHFUVVTYPXJZAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.64, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: NHHSZFFUNUCPFW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 420.49, ALogP 3.74, HBA 6, HBD 3, PSA 130.44, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
InChIKey: NIVYQYSNRUIFIF-KAVGSWPWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant MAPK14 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(OC)o1
InChIKey: YODJPZCMOLJXNN-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 512.49, ALogP 3.58, HBA 8, HBD 2, PSA 132.65, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2CNC[C@H]2N1c1nccc(C(F)(F)F)n1
InChIKey: BHZWUADTFGRRTH-HRDYMLBCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 272.27, ALogP 1.68, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): C[C@H]1C[C@H]2CNC[C@H]2N1c1nccc(C(F)(F)F)n1
InChIKey: BHZWUADTFGRRTH-XHNCKOQMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.27, ALogP 1.68, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: ZEFKXSVTCBAESN-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 256.27, ALogP 2.5, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UNYJVWZXEKKEFY-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1Cc1ccccn1
InChIKey: QDPNAMRLQRQPMR-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of canine retinal cone PDE6
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 582.69, ALogP 1.54, HBA 11, HBD 1, PSA 148.43, QED 0.26