lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: WHKXNUMKCCTWNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIKey: JCUBTYXXBDFOHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.59, ALogP 5.05, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(C)C(=O)CO6)n3C)cccc2n1
InChIKey: ZENBFJWQHFZSBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.68, ALogP 4.28, HBA 8, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)N(C)C(=O)CO4)n1C
InChIKey: ZWHFNBRLUSRMFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.58, ALogP 2.72, HBA 9, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C
InChIKey: HAJIPROMBKTILW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.56, ALogP 2.69, HBA 9, HBD 1, PSA 98.31, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: TUZSKSVCURDDOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.53, ALogP 4.52, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C
InChIKey: QJNRRDWLNVGLID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIKey: YJTUMJAALUNJJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C3CC3)nc3ccccn23)cc1
InChIKey: FPQFSGNFLIZLQV-RBUKOAKNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 434.5, ALogP 2.44, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CC(C)c1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: MMRITKOLOPLQTB-RBUKOAKNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 436.51, ALogP 2.69, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): Cc1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: YXKKEOGFLPKGED-ZWKOTPCHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 408.46, ALogP 1.87, HBA 6, HBD 3, PSA 104.96, QED 0.44
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1O
InChIKey: SLPRBNYHIRCQPB-RTBURBONSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 479.54, ALogP 2.02, HBA 10, HBD 3, PSA 161.2, QED 0.35
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: QRWDBCPLADXSGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.61, ALogP 5.79, HBA 7, HBD 0, PSA 59.98, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: RKDBVDKLNHXCIZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 580.68, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.16
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCC(=O)N6)n3C)cccc2n1
InChIKey: JQEQULOLEPTBRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 514.66, ALogP 4.25, HBA 8, HBD 1, PSA 85.17, QED 0.3
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3nc4ccc(C(F)(F)F)cn4c3CC2)n1C
InChIKey: WKIHYCMRGGUMCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.54, ALogP 4.03, HBA 9, HBD 0, PSA 77.28, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccc(C(F)(F)F)cn6c5CC4)n3C)cccc2n1
InChIKey: KCLMHEWINSXASY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.64, ALogP 5.59, HBA 8, HBD 0, PSA 64.14, QED 0.2
Compound (SMILES): CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: JRZMGNCXDSZZAF-LEWJYISDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.51, ALogP 3.79, HBA 5, HBD 3, PSA 100.8, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIKey: SUTBGEJWOOOUFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: YJSYFCHNFUBPQY-VQTJNVASSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 421.5, ALogP 2.97, HBA 5, HBD 4, PSA 103.6, QED 0.36
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
InChIKey: ZJCRQDAZZZBPKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 475.63, ALogP 5.75, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: RZUOWNCTTSMPJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccn1
InChIKey: UPJVOWNSAUCCBH-RTBURBONSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 1.71, HBA 10, HBD 2, PSA 153.86, QED 0.41
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIKey: VYGLNPIKDOAMBL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.76, ALogP 5.67, HBA 7, HBD 0, PSA 67.15, QED 0.27
Compound (SMILES): COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccccc3C(=O)O)cc2)c1
InChIKey: QGFGIQUXZJXHPN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as reduction in LPA-induced intracellular Ca2+ concentration pretreated with compound followed by LPA addition by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 525.6, ALogP 6.47, HBA 5, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1
InChIKey: DXIJUOOAQKSDNE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.71, ALogP 4.9, HBA 7, HBD 0, PSA 67.15, QED 0.33
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3
InChIKey: WSSKPYCMFWWDPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.6, ALogP 4.16, HBA 8, HBD 0, PSA 72.87, QED 0.31
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: DYDLMZLLICKPBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.74, ALogP 6.32, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIKey: ZTSFFHIKWHSHGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.56, ALogP 4.79, HBA 7, HBD 0, PSA 59.98, QED 0.3
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(C2CCOCC2)n1C)CC3
InChIKey: RBZIHZIBFQXVQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.6, ALogP 3.74, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6cc(C(F)(F)F)ccn6c5CC4)n3C)cccc2n1
InChIKey: QWMBVXDLQBRGEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.64, ALogP 5.59, HBA 8, HBD 0, PSA 64.14, QED 0.2
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3nc4cc(C(F)(F)F)ccn4c3CC2)n1C
InChIKey: KCFSZIDRLPEDRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.54, ALogP 4.03, HBA 9, HBD 0, PSA 77.28, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccccn6c5CC4)n3C)cccc2n1
InChIKey: NJIAHBGDDDILFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.65, ALogP 4.57, HBA 8, HBD 0, PSA 64.14, QED 0.26
Compound (SMILES): CCc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: FRHJULSNWZOUMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.58, ALogP 4.07, HBA 9, HBD 0, PSA 86.01, QED 0.31
Compound (SMILES): Cc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: AHTVKTAOAOXKMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): CCc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: ZJBDUXLBLPXVOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: HDDGWKVPDOMYLP-RBUKOAKNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 393.44, ALogP 2.16, HBA 5, HBD 4, PSA 103.6, QED 0.39
Compound (SMILES): Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: AXERWECZRIZWCH-VQTJNVASSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.45, ALogP 2.97, HBA 5, HBD 3, PSA 100.8, QED 0.45
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C)cc2)c1)C(=O)O
InChIKey: DUQDIFIIEUZSTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.43, ALogP 3.59, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C#Cc4cccnc4)ccc3ncc21
InChIKey: ISHNPDWTQUXPSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta
Measurement: IC50 = 2336 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.51, ALogP 4.47, HBA 6, HBD 0, PSA 76.5, QED 0.38
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)COc1ccccc1F
InChIKey: GDUAOAQYEQFHTK-ROPPNANJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.53, ALogP 2.46, HBA 9, HBD 2, PSA 140.97, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: BFIAPIAYPVHYPQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 526.71, ALogP 6.07, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: PVPUOHNCMSOAEE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.61, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.14
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: VTSMNPQRBXHIOD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 645.55, ALogP 7.23, HBA 8, HBD 0, PSA 72.87, QED 0.14
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: XJLKTBWZJKVXJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.58, ALogP 5.53, HBA 7, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: IOJIPFCHEXMFMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.74, ALogP 6.36, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3
InChIKey: CVPRWHZDWBRVGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.57, ALogP 3.91, HBA 8, HBD 0, PSA 72.87, QED 0.34
Compound (SMILES): Cc1ccc2nc3c(n2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: NSOOFJHAXVGHFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.67, ALogP 4.88, HBA 8, HBD 0, PSA 64.14, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccc(Cl)cn6c5CC4)n3C)cccc2n1
InChIKey: YNRYXTYLZKMJRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.09, ALogP 5.22, HBA 8, HBD 0, PSA 64.14, QED 0.23
Compound (SMILES): Cc1ccn2c3c(nc2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: NAFIXABLSKOHPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.67, ALogP 4.88, HBA 8, HBD 0, PSA 64.14, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C)nc6c5CC4)n3C)cccc2n1
InChIKey: HTADTAUIMFMPFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): CCc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: VCNCKDLZUXUYIX-SIKLNZKXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.5, ALogP 2.96, HBA 4, HBD 4, PSA 103.45, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: DOXOLOXDHNMGLW-PZJWPPBQSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.47, ALogP 2.71, HBA 4, HBD 4, PSA 103.45, QED 0.39
Compound (SMILES): OC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: FLGSROIZNLRZES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.39, ALogP 4.76, HBA 4, HBD 2, PSA 58.04, QED 0.68
Compound (SMILES): Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(C(C)C#N)cc1
InChIKey: HFNJWNHCEQNJQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.48, ALogP 5.3, HBA 5, HBD 0, PSA 67.39, QED 0.37
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIKey: JQVYPXIHEOFUGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.76, ALogP 5.68, HBA 7, HBD 0, PSA 67.15, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1
InChIKey: ABOWDNIHZHLENL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.71, ALogP 4.9, HBA 7, HBD 0, PSA 67.15, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: MLGRCKZMFCALCK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 591.58, ALogP 6.52, HBA 8, HBD 0, PSA 72.87, QED 0.16
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: MJLHCRFMFPSGBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 554.76, ALogP 6.67, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: BDRCTGAXOWRNQU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.58, ALogP 4.2, HBA 9, HBD 0, PSA 86.01, QED 0.3
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C5CC5)oc4cc3CC2)n1C
InChIKey: XHDPHPBWQCZQAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.6, ALogP 4.38, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1cccnc1
InChIKey: RAJXTGVDLBIWMD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: VHWNADCYYRKHOX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: ZLAONGKKHFSBFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.75, ALogP 6.09, HBA 8, HBD 0, PSA 59.73, QED 0.19
Compound (SMILES): CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: VCXXQIVAVCLUOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.65, ALogP 4.53, HBA 9, HBD 0, PSA 72.87, QED 0.29
Compound (SMILES): Cc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: IMFZWBPHAPCFAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.63, ALogP 4.28, HBA 9, HBD 0, PSA 72.87, QED 0.32
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)C1
InChIKey: UCBHULDBBSNWOP-JTHBVZDNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.51, ALogP 2.24, HBA 4, HBD 4, PSA 97.46, QED 0.27
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: PVXFXCXPVPZDJJ-AZUAARDMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.46, ALogP 1.89, HBA 4, HBD 5, PSA 106.25, QED 0.34
Compound (SMILES): N#CCc1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1
InChIKey: MBIMERRBQGQJIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.43, ALogP 4.43, HBA 5, HBD 0, PSA 67.39, QED 0.42
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C(CC#N)CCc2ccccc2)n1
InChIKey: TXVCIAJSXHWQQZ-FOIFJWKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.57, ALogP 2.87, HBA 8, HBD 2, PSA 131.74, QED 0.42
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIKey: RLYPJRVMOKDHBV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.74, ALogP 5.29, HBA 7, HBD 0, PSA 67.15, QED 0.23
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: SVBOCVYSHIJYID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.71, ALogP 5.93, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: ACRMNEFOWLXFLY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.68, ALogP 5.68, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C7CC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: YHBNNSZPKVUPMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 524.69, ALogP 5.94, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C)cccc2n1
InChIKey: JOZMHQIYXRYITJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.72, ALogP 5.84, HBA 8, HBD 0, PSA 59.73, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(C)(F)F)oc4c3CC2)n1C
InChIKey: YBTBFDQBPQHZEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: IKHRYIGPRIAKFA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 619.63, ALogP 7.12, HBA 8, HBD 0, PSA 72.87, QED 0.15
Compound (SMILES): CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: JNTWHFOMVSHHKK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.65, ALogP 4.53, HBA 9, HBD 0, PSA 72.87, QED 0.29
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VYZFKCYKUBTWCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki > 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 591.58, ALogP 6.39, HBA 8, HBD 0, PSA 72.87, QED 0.16
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: UHZJBSJVGFOSSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 577.55, ALogP 6.13, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: NRQJARQPULKWBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.71, ALogP 6.19, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C
InChIKey: GKDLNLYIGUXYSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.61, ALogP 4.63, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): CCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: UKHPZHQUPSAUMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.71, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(C)(F)F)oc6c5CC4)n3C)cccc2n1
InChIKey: IWYNZVSUMFYFCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(F)(F)F)oc6c5CC4)n3C)cccc2n1
InChIKey: GGTFAVLCBBVKHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C
InChIKey: ABWRXTVIPWIMTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.53, ALogP 4.52, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: AOWZAMGXVRSMQI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human C33a cells
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.66, ALogP 6.11, HBA 7, HBD 2, PSA 109.5, QED 0.26
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: KLHJDCUHOKZNOP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.64, ALogP 2.9, HBA 8, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: IWPVUHHCWGVPNJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.61, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O
InChIKey: WVLIUERFVJYBNY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 603.7, ALogP 4.7, HBA 8, HBD 1, PSA 124.13, QED 0.26
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BAOQJSULMWXFRK-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
InChIKey: FJMQKJOWJVMHPQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human DP receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 767.7, ALogP 6.28, HBA 9, HBD 1, PSA 133.36, QED 0.17
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BWUJEEUVCAHHTL-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MCP1-alpha from human CCR1 in THP cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.88, ALogP 3.06, HBA 4, HBD 3, PSA 87.46, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: SHCFJIXSPWRTLY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.59, ALogP 2.86, HBA 8, HBD 2, PSA 109.38, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1
InChIKey: WTRWFOXPPRLKFP-BDYUSTAISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)cc1
InChIKey: GLSSNBLKKWINSD-JDXGNMNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: QXZBMSIDSOZZHK-DOPDSADYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I]-Tyr4-BBN from human GRPR overexpressed in human T47D cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1619.88
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: RFKDHOWUSOAINF-YTMVLYRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccn1C
InChIKey: AZDLSQYZJKUEPP-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.62, ALogP 0.17, HBA 7, HBD 5, PSA 158.23, QED 0.12
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-BDTNDASRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: QNBNBZCNHHZCFZ-ZWKOTPCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.52, ALogP 0.93, HBA 4, HBD 5, PSA 120.26, QED 0.23
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: FPMPOFBEYSSYDQ-AUVZEZIHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor measured after 2 hrs by liquid scintillation counting method
Measurement: Ki = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.53, ALogP 5.65, HBA 3, HBD 1, PSA 47.56, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)Cc1ccc(F)cc1)C(=O)N1CCCCC1
InChIKey: KMLBTGNKLNCZLC-SJORKVTESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.51, ALogP 0.46, HBA 4, HBD 5, PSA 137.33, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FWXWLUZMESYEFC-RTBURBONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.49, ALogP 1.69, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Competitive inhibition of HDAC3 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](CC1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: TYNNJUAZOXULKB-RTBURBONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.54, ALogP 2.41, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)NCCC(Cn1cncn1)C1CCCCC1
InChIKey: XDPKKXZLQXHONB-ROPPNANJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.5, ALogP 2.69, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-XRKRLSELSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
InChIKey: LPCDOMMRICKOBC-JDXGNMNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-YTMVLYRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VADQRJNCGGKONM-OAQYLSRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430, ALogP 3.69, HBA 5, HBD 1, PSA 77.04, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-XRKRLSELSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of long-lasting type calcium current (hICa) in Chinese Hamster Ovary (CHO) cells expressing hCav1.2 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-YTMVLYRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.49, ALogP 3.7, HBA 4, HBD 1, PSA 68.7, QED 0.65