lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NC(=O)Nc4ccccc4)ccc31)CCCC2
InChIKey: VUWOMELBIBKJKD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.44, ALogP 4.64, HBA 3, HBD 3, PSA 83.36, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N3CCOCC3)cc1)C2
InChIKey: CQESHWHFRATISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 217.13 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.47, ALogP 3.28, HBA 6, HBD 0, PSA 57.23, QED 0.75
Compound (SMILES): CC(Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2)C(=O)O
InChIKey: RGSLNAYUQSJEGN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.5, ALogP 4.18, HBA 4, HBD 2, PSA 88.4, QED 0.61
Compound (SMILES): NC(=O)OP(=O)(O)O
InChIKey: FFQKYPRQEYGKAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity towards human membrane associated carbonic anhydrase IV
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 141.02, ALogP -0.83, HBA 3, HBD 3, PSA 109.85, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: RXYVRCSDLULANF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 at 1 uM
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.52, ALogP -0.38, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)CC2C(=O)NO)cc1
InChIKey: LVVFBDASYOIWFN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 473.57, ALogP 0.4, HBA 7, HBD 2, PSA 133.32, QED 0.32
Compound (SMILES): Cc1cccc(CNn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)c1
InChIKey: XYPINRYSRDRAER-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.52, ALogP 3.32, HBA 7, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): CC(C)(C)C1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1
InChIKey: HWLCJLIFLSJKKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.56, ALogP 4.82, HBA 4, HBD 2, PSA 88.4, QED 0.57
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: KEEWWGMUNANVLU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.48, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C)CCC2C(=O)NO)cc1
InChIKey: UNINFAIJOLFFHN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.45, ALogP 0.29, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CCC2C(=O)NO)cc1
InChIKey: KJFHTZIVTSKATM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.48, ALogP 0.68, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): CC(C)COn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21
InChIKey: RCICNRLMKJRTPS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 414.44, ALogP 1.75, HBA 8, HBD 2, PSA 122.88, QED 0.67
Compound (SMILES): Cc1ccsc1CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: CHQMIUYLJGJWEK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.54, ALogP 3.38, HBA 8, HBD 3, PSA 112.79, QED 0.43
Compound (SMILES): COC1[C@H](NC(=O)CC2OC(CO)C(O)C(O)C2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
InChIKey: RSJUYYKJXWPIQQ-LEBYPUKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.58, ALogP -1.19, HBA 9, HBD 6, PSA 151.95, QED 0.27
Compound (SMILES): COC1[C@H](NC(=O)CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
InChIKey: AKEFSYMTVVZMKO-GZNILVGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 865.08, ALogP 7.71, HBA 9, HBD 2, PSA 107.95, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(C)N3CCCC3)c1)C2
InChIKey: JJRNYZDOVACYLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.47, ALogP 4.05, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)nc1OCc1ccccc1
InChIKey: ALQIYEHKHMRAOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.88, ALogP 6.52, HBA 3, HBD 0, PSA 45.91, QED 0.39
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(C#N)cc12
InChIKey: LRAFIWLBFGAPRJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 227.31, ALogP 2.53, HBA 2, HBD 1, PSA 42.82, QED 0.87
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1
InChIKey: SMHZFHONIVEXQC-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.46, ALogP 5.73, HBA 5, HBD 1, PSA 70.83, QED 0.47
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: GXFDZWWEFPOEGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 457.36, ALogP 5.69, HBA 5, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O
InChIKey: XOQQXEHVSQPOKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 512.5, ALogP 8.2, HBA 4, HBD 0, PSA 39.19, QED 0.3
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: GPEOXJGBWGMANI-WOVMCDHWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc12
InChIKey: DSBWBNMNHYJLII-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.96, ALogP 6.97, HBA 2, HBD 1, PSA 42.23, QED 0.36
Compound (SMILES): CN(C)c1nc(NC2CCC(NC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NTZDCPIPBYWRFF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.4, ALogP 5.51, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): CN(C)c1nc(NCC2CCC(CN(C)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: KZRCWZJRCYMXFF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 630.53, ALogP 5.9, HBA 7, HBD 1, PSA 87.66, QED 0.32
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: UREGXXRMIPYPFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.44, ALogP 6.86, HBA 5, HBD 1, PSA 80.76, QED 0.37
Compound (SMILES): COc1ccc2[nH]cc(CCCN(C)C)c2c1
InChIKey: AAVYCYAMAJRINF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 232.33, ALogP 2.67, HBA 2, HBD 1, PSA 28.26, QED 0.86
Compound (SMILES): O=C1c2c(cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c2Cl)CC1C1CCCC1
InChIKey: XMYHKZONDUFBIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 498.48, ALogP 7.8, HBA 4, HBD 0, PSA 39.19, QED 0.31
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: QUAZWCZRNVNLQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.77, ALogP 7.83, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): Cc1ccc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c(C)c1
InChIKey: RIEDPTRJBXCPPZ-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.46, ALogP 6.03, HBA 4, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): N#Cc1cc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: SGNSBIINTHBCRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.29, ALogP 7.59, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCC(=O)Nc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: RBWXCWNWUNBVQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.39, ALogP 5.13, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CC1(C2CCCC2)Cc2cc(CCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: YUBMDUPQFJAXCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 455.39, ALogP 5.89, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC(C)C1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O
InChIKey: JTZQHJFWRXNBEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.44, ALogP 7.27, HBA 4, HBD 0, PSA 39.19, QED 0.34
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: UGTJLUOFSLGNDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 566.47, ALogP 6.37, HBA 6, HBD 2, PSA 62.31, QED 0.31
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1cccs1
InChIKey: LYMTXQNMXRAIAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.52, ALogP 3.07, HBA 8, HBD 3, PSA 112.79, QED 0.44
Compound (SMILES): CCCC(CC)Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: RVDURVLAKDYFMD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.53, ALogP 3.39, HBA 7, HBD 3, PSA 112.79, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(SC[C@@H]3CN4CCC3CC4)c2c1
InChIKey: LRNHPVUCWFIHQR-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.43, ALogP 3.47, HBA 3, HBD 1, PSA 42.82, QED 0.88
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: AXPBXFSDSKBQDG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease-1 at 1 uM
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.56, ALogP 1.56, HBA 7, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CC1CCCCC1
InChIKey: WASBBQFUTSDHTP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.51, ALogP 3.24, HBA 7, HBD 2, PSA 113.65, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(C)N3CCN(C)CC3)cc1)C2
InChIKey: WURAOGCBFKEQTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory concentration against rat cortex acetylcholinesterase
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 410.51, ALogP 3.2, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCCOc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: PTUBIEBQPUYMOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 487.39, ALogP 5.57, HBA 6, HBD 1, PSA 89.99, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C#N)c(OCc3ccc(F)c(F)c3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: TZAHVDWCFRJFHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.33, ALogP 7.76, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(F)cc12
InChIKey: UFBLPBWRPPLNJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 220.29, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(Cl)cc12
InChIKey: KGTMXNSOIORYBQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 236.75, ALogP 3.32, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCCCc3nn[nH]n3)c(Cl)c(Cl)c2C1=O
InChIKey: UOJKSVVDYDTODM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.32, ALogP 4.45, HBA 5, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): CCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O
InChIKey: BBGQXRGCVLXCQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.44, ALogP 7.41, HBA 4, HBD 0, PSA 39.19, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): N#Cc1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2F)nc1OCc1ccc(F)c(F)c1
InChIKey: PVZXZOAWQQOGED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 452.38, ALogP 6.56, HBA 3, HBD 0, PSA 45.91, QED 0.32
Compound (SMILES): CC(C)C1Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: ZJPTZNVXUMZUFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 417.3, ALogP 4.76, HBA 5, HBD 1, PSA 80.76, QED 0.65
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCCCOc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: LEAKWMBYOQBYEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.41, ALogP 5.96, HBA 6, HBD 1, PSA 89.99, QED 0.38
Compound (SMILES): Cc1c(OCc2cccc(CSc3ccncc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: ZCBYLQDGEAYSSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.64, ALogP 7.11, HBA 4, HBD 0, PSA 39.19, QED 0.35
Compound (SMILES): CCCC1Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: TXMQCTWFGCLXEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.3, ALogP 4.91, HBA 5, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(Br)cc12
InChIKey: CWBLXTSHHIRUMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.2, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(I)cc12
InChIKey: BLELGMABSKMFTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.2, ALogP 3.27, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCCCCc3nn[nH]n3)c(Cl)c(Cl)c2C1=O
InChIKey: QYCMOMQQQZLZJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.34, ALogP 4.84, HBA 5, HBD 1, PSA 80.76, QED 0.64
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCCCCCc3nn[nH]n3)c(Cl)c(Cl)c2C1=O
InChIKey: OMDAXCSLKUCCJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.37, ALogP 5.23, HBA 5, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): CN(C)CCCc1c[nH]c2cccc(Cl)c12
InChIKey: NEYKTXCIRZGHRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 236.75, ALogP 3.32, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: LHDFIWUZFKJCBX-JHOUSYSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 672.25, ALogP 4.37, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: JGBLVRVFDFNBFC-AJQTZOPKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 658.22, ALogP 4.23, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): CN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: LYGQYNYQKUZRDU-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.18, ALogP 2.83, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: FPPKJNIYDBNWAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 515.44, ALogP 6.35, HBA 6, HBD 1, PSA 89.99, QED 0.33
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: KAMSVZKWEHOXKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.78, ALogP 7.05, HBA 3, HBD 1, PSA 65.21, QED 0.32
Compound (SMILES): CC1(C)Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: XIXNRVYHFCYTSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.27, ALogP 4.52, HBA 5, HBD 1, PSA 80.76, QED 0.69
Compound (SMILES): CN(C)CCCc1c[nH]c2cc(Cl)ccc12
InChIKey: STVKDVYWPPYAKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 236.75, ALogP 3.32, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)CCCc1c[nH]c2c(Cl)cccc12
InChIKey: XXYHKOOELQYTGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 236.75, ALogP 3.32, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC(=O)NC(=O)c1ccc(COc2cc3c(c(Cl)c2Cl)C(=O)C(C)(C2CCCC2)C3)cc1
InChIKey: IYXLKAKOLMXXJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.38, ALogP 5.78, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: VLUNLEWDGMQENF-XZWHSSHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 650.25, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: SLQLDOVHTAKIPG-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 639.22, ALogP 2.16, HBA 7, HBD 3, PSA 128.08, QED 0.31
Compound (SMILES): CCCN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: XMTYQIRCWZBVAL-URLMMPGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 638.23, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIKey: URGFKSVRPOAVJF-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 646.21, ALogP 4.75, HBA 6, HBD 1, PSA 102.92, QED 0.27
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMAVLJGPQBNVJH-WJOKGBTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 645.23, ALogP 5.36, HBA 5, HBD 1, PSA 90.03, QED 0.25
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: BNQZPPDJTPVURC-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 646.21, ALogP 4.75, HBA 6, HBD 1, PSA 102.92, QED 0.27
Compound (SMILES): CN(C)c1nc(NC2CCC(CNCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: ODLVSMAEEPBMLK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 552.44, ALogP 6.12, HBA 6, HBD 2, PSA 62.31, QED 0.35
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1
InChIKey: QGQKCRMMWNMOLE-NSCUHMNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.88, ALogP 6.08, HBA 5, HBD 1, PSA 70.83, QED 0.43
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCc3cccc(-c4nn[nH]n4)c3)c(Cl)c(Cl)c2C1=O
InChIKey: ATQAQBDNEQGMEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 457.36, ALogP 5.69, HBA 5, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): CC1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)NS(C)(=O)=O)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: BFUGAQUBEYHYJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 510.44, ALogP 5.2, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccc3ncccc3c2)CC1
InChIKey: HFOZDXLJMALAIW-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 646.21, ALogP 4.75, HBA 6, HBD 1, PSA 102.92, QED 0.27
Compound (SMILES): O=C1c2c(cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c2Cl)CC1C1CCCC1
InChIKey: XUGRGRMGJJYIJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 443.33, ALogP 5.3, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(C)c(C)c2C1=O
InChIKey: ZLGWVGNNHFSKSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.6, ALogP 6.72, HBA 4, HBD 0, PSA 39.19, QED 0.37
Compound (SMILES): CC1(c2ccccc2)Cc2cc(OCc3ccc(-c4nn[nH]n4)cc3)c(Cl)c(Cl)c2C1=O
InChIKey: ZKZXTORBDBMWLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity against metabotropic glutamate receptor 2
Measurement: EC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.34, ALogP 5.45, HBA 5, HBD 1, PSA 80.76, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: LCOIAYJMPKXARU-VAWYXSNFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.82, ALogP 5.05, HBA 3, HBD 3, PSA 66.05, QED 0.21
Compound (SMILES): O=C(Nc1ccc(OCc2cc(F)cc(F)c2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: MXLKWPNPHPHNAA-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 552.62, ALogP 4.12, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ncc[nH]4)c(OC)cc23)c1
InChIKey: GNYLVFRRAKZVQK-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.33, ALogP 6.07, HBA 6, HBD 2, PSA 95.85, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C#N)c(OCc3ccccc3)nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: KJSPMPXCPWQOIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.53, ALogP 5.94, HBA 5, HBD 0, PSA 58.38, QED 0.36
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1C#Cc1cccnc1
InChIKey: KGFORDNNCJDBDU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.5, ALogP 4.68, HBA 8, HBD 1, PSA 98.52, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: VBCLNMSUDOZKPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.78, ALogP 7.05, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(OC)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WWNFTWQWDJRMQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OCc2cccc(Cl)c2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: FGVLMFXEISDVJN-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 551.09, ALogP 4.49, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)ccc23)c(Cl)cc1Cl
InChIKey: PLSCWZUPTWIUEC-NSCUHMNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.32, ALogP 5.97, HBA 5, HBD 1, PSA 84.88, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=O
InChIKey: IKKJLENHPLSTAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.88, ALogP 5.76, HBA 3, HBD 0, PSA 45.79, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AHJHSANRNGKAFS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: FCWFVBTUXIMCLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.8, ALogP 7.44, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(/C=C/c4ccncc4)cc23)c(Cl)cc1Cl
InChIKey: QWRYGYFGIWRNOR-NSCUHMNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.33, ALogP 6.73, HBA 5, HBD 1, PSA 70.83, QED 0.37
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: PHYXOBLODUURFV-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.64, ALogP 4.06, HBA 6, HBD 3, PSA 101.16, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(C(F)(F)F)cc1
InChIKey: MOKPPJCLOFMZMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 533.76, ALogP 8.85, HBA 3, HBD 0, PSA 45.91, QED 0.26
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: LMEHKNIOALOSME-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 493.35, ALogP 5.98, HBA 6, HBD 1, PSA 94.11, QED 0.26
Compound (SMILES): CCC(C)NC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: XXSIYNJKCPZOFQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 338.84, ALogP 5.08, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CN(Cc1ccc(Br)cc1OC(F)(F)F)CC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: KSWFHJFVFLWBLC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 580.49, ALogP 6.71, HBA 6, HBD 1, PSA 53.52, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)cc1
InChIKey: ZZUKFXGVUSGZCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 483.76, ALogP 7.97, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: INNDGUNGHHCVFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.42, ALogP 5.76, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1OCc1ccc(F)c(F)c1
InChIKey: IRINYLOUKBCITA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.3, ALogP 7.45, HBA 3, HBD 0, PSA 45.91, QED 0.31
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: MSQOMIZPPUECAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.83, ALogP 7.83, HBA 2, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)cc(OC)c1OC
InChIKey: HGPBBNDSZXAUKO-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.49, ALogP 5.44, HBA 7, HBD 1, PSA 89.29, QED 0.41
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n(Cc2ccccc2)c1=O
InChIKey: NRLILYMALCBJGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.77, ALogP 7.06, HBA 3, HBD 0, PSA 45.79, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(/C=C/c4ccncc4)cc23)cc(OC)c1OC
InChIKey: GERZPNGPYRKLLK-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.49, ALogP 5.44, HBA 7, HBD 1, PSA 89.29, QED 0.41
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)ccc23)cc(OC)c1OC
InChIKey: OQJHEVGFHYUCGS-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.49, ALogP 4.68, HBA 7, HBD 1, PSA 103.34, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1cc(F)cc(F)c1
InChIKey: NJTKTPGFVGYUCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 501.75, ALogP 8.1, HBA 3, HBD 0, PSA 45.91, QED 0.28
Compound (SMILES): O=C(NN1CCCCC1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: LELUVKLGICFGRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 460.79, ALogP 6.51, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cc(O)cc2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21
InChIKey: SNPPIVATCUMIAD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.35, ALogP 5, HBA 8, HBD 3, PSA 126.57, QED 0.28
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: QIWZQPFRVZCLQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.3, ALogP 7.45, HBA 3, HBD 0, PSA 45.91, QED 0.31
Compound (SMILES): CN(C)c1nc(NC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: AUHFSEIMAYONHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.42, ALogP 4.62, HBA 7, HBD 1, PSA 87.66, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)ccc23)cc(OC)c1OC
InChIKey: HOPRXYYTGSCWDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.47, ALogP 4.67, HBA 7, HBD 1, PSA 89.29, QED 0.45
Compound (SMILES): COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3ccc(C#Cc4cccnc4)cc23)c1
InChIKey: PYYVPUMDCYDPME-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.31, ALogP 5.96, HBA 5, HBD 1, PSA 70.83, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
InChIKey: WTURDTWLBBLDSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.78, ALogP 7, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)n(C)c2nc(Nc3ccccc3)ncc12
InChIKey: ZDUNXFKLGLPTSZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.4, ALogP 4.05, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)cc1F
InChIKey: PUPIRIVKMRMBDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 501.75, ALogP 8.1, HBA 3, HBD 0, PSA 45.91, QED 0.28
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(Cl)c3)cc12
InChIKey: ZBBVLCNVZDVTGW-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.51, ALogP 9.29, HBA 2, HBD 1, PSA 42.23, QED 0.22