lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(CCC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: VZCCGVWOKWCBRR-HZLPDVBGSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 654.81, ALogP 1.35, HBA 7, HBD 7, PSA 223.34, QED 0.1
Compound (SMILES): CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UNFBUKXRNUJSRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.45, ALogP 3.67, HBA 7, HBD 3, PSA 121.61, QED 0.38
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccc2)cc1
InChIKey: KWDOINMAPBZMFT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 665.81, ALogP 7.11, HBA 8, HBD 1, PSA 97.94, QED 0.12
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: FYVPNPLKRVWBFI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 665.81, ALogP 7.11, HBA 8, HBD 1, PSA 97.94, QED 0.12
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc(OC)c(OC)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: HWAUVUBNRNJTKK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 647.75, ALogP 6.42, HBA 9, HBD 0, PSA 83.12, QED 0.15
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: LIOYKDHOQLNTTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.44, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(=O)N2
InChIKey: WMIPEGGWIZEEMY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 305.38, ALogP 3.72, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: WPLCSVMMEFEPPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1
InChIKey: FXVQHGIESKOKTM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 542.64, ALogP 3.19, HBA 7, HBD 2, PSA 102.42, QED 0.4
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: CCPCGXAFWLPGSM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 407.47, ALogP 1.32, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CCCCCCCCCCOc1cccc(C(O)c2nc(C)c[nH]2)c1
InChIKey: SGHTWVMYULAHBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.5, ALogP 5.32, HBA 3, HBD 2, PSA 58.14, QED 0.51
Compound (SMILES): Cc1cc(C)c(N(C)S(=O)(=O)c2ccc(Sc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: RRSNDPJAXNKWJB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.56, ALogP 4.4, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DQZLHLWLHFWIRR-YEWWUXTCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.48, ALogP 0.31, HBA 5, HBD 5, PSA 161.9, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: UEQIOCUCOGQZDQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 616.69, ALogP 6.7, HBA 8, HBD 0, PSA 70.23, QED 0.18
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HZMBQYFOWZCHKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 446.38, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CCCC(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: CFKNPFMSMNJISD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.52, ALogP 5.91, HBA 4, HBD 1, PSA 42.35, QED 0.43
Compound (SMILES): Cc1c[nH]c(C(O)c2cccc(OCc3ccc(-c4ccccc4)cc3)c2)n1
InChIKey: DLYPATCTXTWMMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.45, ALogP 5.05, HBA 3, HBD 2, PSA 58.14, QED 0.5
Compound (SMILES): COC(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XUMOXZBAIWUITO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.47, ALogP 5.61, HBA 4, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): CCC(OC)(c1cccc(OCc2cccc3ccccc23)c1)c1nccs1
InChIKey: YEXAEXCCLNLZFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): CCCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GRIMYPQEIIHKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 467.53, ALogP 4.84, HBA 7, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: RISXEMMNXJMKFX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.56, ALogP 4.3, HBA 7, HBD 2, PSA 118.06, QED 0.28
Compound (SMILES): CCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: UWRGACHEUZLLER-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 242.36, ALogP 3.46, HBA 3, HBD 0, PSA 38.83, QED 0.33
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ncccn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
InChIKey: DBDBBVLTWXUUQH-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 518.02, ALogP 5.36, HBA 7, HBD 3, PSA 109.26, QED 0.3
Compound (SMILES): CCC(OC)(c1ccc(OCc2ccc3ccccc3c2)cc1)c1nccs1
InChIKey: RKNJFLLAVPXARQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): CCN(CC)CCN(C)Cc1c(-c2ccc(OC)cc2)nc2n(Cc3ccccc3F)c(C)c(-c3ccc4c(c3)OCO4)c(=O)n12
InChIKey: BZAQMPAUHHKIFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 625.75, ALogP 5.84, HBA 9, HBD 0, PSA 73.47, QED 0.17
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: JBKNIJVKNBLHCV-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 548.71, ALogP 3.28, HBA 7, HBD 5, PSA 140.23, QED 0.23
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)CCOC)cc1
InChIKey: QOSCLMUNSWGKBL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 619.74, ALogP 5.51, HBA 9, HBD 1, PSA 107.17, QED 0.17
Compound (SMILES): Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: QYEGLTVXUKXPSD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 3245 nM (pChEMBL 5.489999771118164)
Descriptors: MW 413.46, ALogP 3.13, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1
InChIKey: AQCACFZZOGNMPR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.48, ALogP 5.34, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIKey: CZEBZOHAXRSHBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.4, ALogP 3.6, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CC(C(=O)N[C@H](C=O)CC(=O)O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: VBRJYHAHWQEBPG-BPARTEKVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 503.56, ALogP 2.73, HBA 6, HBD 3, PSA 134.57, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JGDGJNIQGMMHQT-BBRMVZONSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.42, ALogP 0.1, HBA 6, HBD 5, PSA 171.13, QED 0.33
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIKey: ASCVUPPQESNLRY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.56, ALogP 2.54, HBA 5, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): CCCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YJCGBKXKHUBCDM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.51, ALogP 4.45, HBA 7, HBD 3, PSA 121.61, QED 0.32
Compound (SMILES): CCCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: TZJZOMYEIAJMOC-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 256.39, ALogP 3.85, HBA 3, HBD 0, PSA 38.83, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2CCCC(=O)NO
InChIKey: FQHHMZUDETYNCA-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against type V Adenyl Cyclase enzyme
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.24, ALogP -0.31, HBA 7, HBD 3, PSA 118.95, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2CCCCC(=O)NO
InChIKey: GRMSOSNYKBSHQO-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against type V Adenyl Cyclase enzyme
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 250.26, ALogP 0.08, HBA 7, HBD 3, PSA 118.95, QED 0.39
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2nc(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: YJZYPOYHHWWHAC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 569.64, ALogP 4.61, HBA 9, HBD 0, PSA 90.96, QED 0.21
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: UBKDEKNQGPCIFQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.64, ALogP 3.92, HBA 7, HBD 2, PSA 102.42, QED 0.31
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)Cc2ccco2)cc1
InChIKey: AJSJTPARXRHMIG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 641.74, ALogP 6.66, HBA 9, HBD 1, PSA 111.08, QED 0.14
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: OXYMFDZMUCACBM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.36, ALogP 5.82, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIKey: PTPMBQNCXYRTGN-KRWDZBQOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.55, ALogP 6.19, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): O=C(O)c1cccc2nc(N3CCCCC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: JPVMNGNDKFHLJP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 4.62, HBA 7, HBD 2, PSA 112.82, QED 0.37
Compound (SMILES): O=C(O)c1cccc2nc(N3CCOCC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: IQZBZEIJUUZHGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 3.47, HBA 8, HBD 2, PSA 122.05, QED 0.38
Compound (SMILES): CCC(O)(c1cccc(OCC#Cc2cccc(C)c2)c1)c1nccs1
InChIKey: WXEJEDAYRCAXJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.48, ALogP 4.53, HBA 4, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): CCC(O)(c1cccc(OCC#Cc2ccccc2C)c1)c1nccs1
InChIKey: QYPKIKDQQVBJRQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.48, ALogP 4.53, HBA 4, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc3ncccc3c2)CC1
InChIKey: SKZMTGWZRZJFNG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.52, ALogP 1.87, HBA 5, HBD 2, PSA 122.46, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)C(N)=O
InChIKey: IECBICSWLZZLJC-CMDGGOBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 399.49, ALogP 1.52, HBA 4, HBD 2, PSA 109.57, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@H](OCC(=O)NO)C1
InChIKey: ISGFEZKNKFBRJF-YUMQZZPRSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 292.3, ALogP 0.02, HBA 8, HBD 3, PSA 128.18, QED 0.54
Compound (SMILES): CCCCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: QPOXHPUKKDNZGK-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.41, ALogP 4.24, HBA 3, HBD 0, PSA 38.83, QED 0.3
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)CC1
InChIKey: ZEGBQBDRCBJTSW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COc1ccccc1N1C(=O)c2ccc(C(=O)NCC(O)CN3CCN(c4ccccc4OC(C)C)CC3)cc2C1=O
InChIKey: IDSYRZJPBIXBRS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): Cc1cccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)c1
InChIKey: LWTOWQIZIKMJKD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1OC
InChIKey: QLLHNAFICOTLDD-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.58, ALogP 1.47, HBA 9, HBD 4, PSA 146.24, QED 0.32
Compound (SMILES): CCSc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WFKIAURHDAAYMT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.56, ALogP 4.83, HBA 8, HBD 1, PSA 98.58, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: DOSHKUUCMXQODO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C(NCC#CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: NZDBRYJVPWCALT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.33, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(NCC#CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KHRMKRBHPQLYHH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 490.43, ALogP 5.12, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=C(NCC#CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: IYDGVRYZQGNOLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 490.43, ALogP 5.12, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): c1ccc(SCCSc2ccccc2)cc1
InChIKey: MHCVYAFXPIMYRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.4, ALogP 4.57, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CCC(O)(c1cccc(OC/C=C/c2ccccc2)c1)c1nccs1
InChIKey: RSWBEJZSPDPBFG-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.47, ALogP 4.88, HBA 4, HBD 1, PSA 42.35, QED 0.66
Compound (SMILES): CCC(O)(c1cccc(OCC#Cc2ccc(C)cc2)c1)c1nccs1
InChIKey: OQCUYOAAHUCBPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.48, ALogP 4.53, HBA 4, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: VZKDMHBTNFCZIW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 482.6, ALogP 5, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: RGJXGQMBVWRXCQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.55, ALogP 4.22, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cnc3ccccc3c2)CC1
InChIKey: DWIRLLLWIBKLNA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.52, ALogP 1.87, HBA 5, HBD 2, PSA 122.46, QED 0.52
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: WSXHOLKYRDDXDX-VAWYXSNFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.51, ALogP 1.72, HBA 4, HBD 2, PSA 109.57, QED 0.49
Compound (SMILES): COC(=O)c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: BSQODZCCWHMNPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.46, ALogP 4.66, HBA 8, HBD 1, PSA 107.81, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@H](CC(=O)O)C1
InChIKey: WTRDNXZHKGNFAR-YUMQZZPRSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 259.27, ALogP 1, HBA 6, HBD 2, PSA 106.92, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cc(Cl)cc(Cl)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: OCFJQPYCFPXBDP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 656.59, ALogP 7.71, HBA 7, HBD 0, PSA 64.66, QED 0.15
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cccc(C(F)(F)F)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: OTRHDMANIYRABG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 655.7, ALogP 7.42, HBA 7, HBD 0, PSA 64.66, QED 0.14
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4cccc(F)c4)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: DZROVEXFEPKPSQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.69, ALogP 6.54, HBA 7, HBD 0, PSA 64.66, QED 0.18
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: OTYOCRKXZWOSNV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 569.71, ALogP 4.28, HBA 7, HBD 1, PSA 85.43, QED 0.29
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1.[I-]
InChIKey: UMHIZUSDRRRZIC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
InChIKey: JHSPKBWIYMIFKX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.81, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: URTATIJPBIRPTP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.36, ALogP 5.82, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QHSSQFJZPOJIOL-NODASKEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.71, ALogP 3.46, HBA 6, HBD 5, PSA 119.92, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C1(O)CCN(CCc2ccccc2)CC1
InChIKey: SNTPWCRWZNTRGT-CONSDPRKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 557.74, ALogP 4.73, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)/C=C/c2ccncc2)CC1
InChIKey: SATIYHPZCIYHKY-VOTSOKGWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 434.5, ALogP 1.12, HBA 5, HBD 2, PSA 122.46, QED 0.48
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: LKIYBTPZYPMWRF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 443.55, ALogP 2.83, HBA 4, HBD 2, PSA 92.5, QED 0.52
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: DZIIGLSFYBYZIA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.53, ALogP 2.47, HBA 4, HBD 2, PSA 109.57, QED 0.53
Compound (SMILES): CCC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)C(N)=O
InChIKey: QZCPJGYVXRXHSM-CMDGGOBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 371.44, ALogP 0.89, HBA 4, HBD 2, PSA 109.57, QED 0.55
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: LSGQQGGAWBOKIB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.62, ALogP 5.4, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: DTFCKUHAUSPAPY-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.5, ALogP 2.25, HBA 6, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): CCCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: WGUQAEXNOBFCNK-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 306.43, ALogP 1.65, HBA 3, HBD 2, PSA 49.41, QED 0.79
Compound (SMILES): Cc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XDMNPPPPUHTYLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.44, ALogP 3.94, HBA 6, HBD 2, PSA 109.58, QED 0.45
Compound (SMILES): CSCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UTYLQSYFNJVLDL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.56, ALogP 4.54, HBA 7, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
InChIKey: GCQYYIHYQMVWLT-HQNLTJAPSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OC(CC)CC)c(=O)n3c2CN(C)Cc2cccnc2)cc1
InChIKey: LKKZEVHPQQRQBP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 652.77, ALogP 6.46, HBA 9, HBD 1, PSA 110.83, QED 0.14
Compound (SMILES): CC(C)(C)Cc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: YSHLCXOJXKAALM-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 549.74, ALogP 5.09, HBA 5, HBD 3, PSA 94.66, QED 0.27
Compound (SMILES): CCC(O)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
InChIKey: VTZCZHQVRGDHKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.46, ALogP 4.22, HBA 4, HBD 1, PSA 42.35, QED 0.7
Compound (SMILES): CCC(O)(c1cccc(OCc2ccc(F)c(F)c2)c1)c1nccs1
InChIKey: JQMMFNNRUNQNQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.41, ALogP 4.65, HBA 4, HBD 1, PSA 42.35, QED 0.7
Compound (SMILES): CCC(O)(c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)c1nccs1
InChIKey: JRFXYFQHGWWMFX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.32, ALogP 5.67, HBA 4, HBD 1, PSA 42.35, QED 0.59
Compound (SMILES): CCC(O)(c1cccc(OCc2ccccc2)c1)c1nccs1
InChIKey: KFEFRSCGCLMNNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.43, ALogP 4.37, HBA 4, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: FAGYXUDVGKSFIX-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.53, ALogP 1.58, HBA 7, HBD 3, PSA 108.33, QED 0.55
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: MHXSHTNSMDWWQO-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 478.61, ALogP 2.75, HBA 7, HBD 3, PSA 108.33, QED 0.4
Compound (SMILES): C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)n1cccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: CCSKOLUEVVFRNM-HOCLYGCPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.43, ALogP 1.14, HBA 6, HBD 3, PSA 134.57, QED 0.5
Compound (SMILES): CSCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IDRZSTKMYPFCMF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.53, ALogP 4.49, HBA 7, HBD 2, PSA 109.58, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccccc4OC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: OHEZFUAUBJRFCQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 617.73, ALogP 6.41, HBA 8, HBD 0, PSA 73.89, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@H](CC(=O)O)C1
InChIKey: IESMLMAYERQHOR-YUMQZZPRSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 1.22, HBA 6, HBD 2, PSA 106.92, QED 0.86
Compound (SMILES): COCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZILJZMILJUAOOD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.46, ALogP 3.78, HBA 7, HBD 2, PSA 118.81, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccco2)cc1
InChIKey: CBKKHHSQVZVIBM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.54, ALogP 4.17, HBA 7, HBD 2, PSA 121.97, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccccc2)cc1
InChIKey: MQDWBVIPJPRWIJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: QVMHJEMXOMVPMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.66, ALogP 4.86, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): Clc1cc(Cl)cc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: BWYOYQVVRUBVGY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.25, ALogP 6.11, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2nc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: AYWPWTKQQDXIRF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 554.62, ALogP 5.17, HBA 8, HBD 0, PSA 78.07, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2C/C=C/CCOCP(=O)(O)O
InChIKey: VRGWWSUONHLVBB-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: tested for its inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.25, ALogP 0.51, HBA 7, HBD 3, PSA 136.38, QED 0.38
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ARJAWSKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): Cn1c(-c2ccc3c(c2)C(C)(C)OC(=O)N3)cnc1C#N
InChIKey: MHYVAHFKRGRNAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 282.3, ALogP 2.76, HBA 5, HBD 1, PSA 79.94, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIKey: SNZILXJFTMMHEQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 411.55, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: JVPGYYNQTPWXGE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 225.32, ALogP 4.27, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): COc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: CYCXCKOESWCLST-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.39, ALogP 4.81, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: ZQENIBLYGGLKSO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 502.59, ALogP 5.61, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HTQLYZCPYPEYGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 522.48, ALogP 5.93, HBA 4, HBD 1, PSA 52.65, QED 0.29