lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(O)P(=O)(O)C(N)CC(C)C
InChIKey: KKHDAIVYMWBULL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.28, ALogP 2.1, HBA 3, HBD 3, PSA 83.55, QED 0.59
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(O)CCc1ccccc1
InChIKey: OPWYDOUDKJTIEP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.32, ALogP 2.54, HBA 3, HBD 3, PSA 83.55, QED 0.67
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(=O)Nc1ccccc1
InChIKey: UCLZFXIUMLGFDV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.27, ALogP 2.82, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): CC(C)CC(N)P(=O)(O)C(=O)NCc1ccccc1
InChIKey: CNENHQDNTOLTLH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 284.3, ALogP 2.5, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): CC(C)C(N)P(=O)(O)C(=O)NCc1ccccc1
InChIKey: MMSJWIKVGJUYHI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 270.27, ALogP 2.11, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
InChIKey: MPXTYZZFIJTPPA-MKQTXCTDSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 873.05, ALogP 4.02, HBA 15, HBD 5, PSA 216.97, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: VEUZYVYBHZXTHH-NQPRZGKRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 671.69, ALogP 1.76, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](COC(N)=O)C(=O)NCc1ccccc1
InChIKey: IOOKPUQWOXFVFC-WLIJSJDBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 673.66, ALogP 1.59, HBA 8, HBD 6, PSA 226.69, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCc1ccccc1)[C@@H](C)OC(N)=O
InChIKey: IHZOYRNZLVRWQJ-GHDLXICNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 687.69, ALogP 1.98, HBA 8, HBD 6, PSA 226.69, QED 0.12
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: JBNCULDCNOUANL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 428.36, ALogP 6.22, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: TWRSTCDKXCLFEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 444.36, ALogP 5.92, HBA 4, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: ZMRMCCQCBIVGDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 432.33, ALogP 6.05, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: ORFXNKKDXXLOJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.78, ALogP 6.56, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2)n1
InChIKey: DASFMUKQHMITOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.89, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NC3CCCCC3)cn2-c2ccc(Cl)cc2)c(C)c1
InChIKey: AEAVOWSGMJKSLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.95, ALogP 5.87, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(F)cc2F)n1
InChIKey: ZYYKELJLRCODDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.87, ALogP 5.53, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: HNQCVIGOPRZZGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 414.34, ALogP 5.91, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccccc2Cl)cc1
InChIKey: HWZHRQCIYAZCNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 393.92, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): COc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccccc2Cl)cc1
InChIKey: SONKJJVDAPWVFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.92, ALogP 5.26, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(F)cc2)c(-c2ccccc2Cl)n1
InChIKey: APALFDQMNQSSEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.88, ALogP 5.39, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)NC2CCCCC2)cn1-c1ccc(Cl)cc1
InChIKey: CBCVCXIOKPCZSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.92, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CCc1ccccc1-c1nc(C(=O)NC2CCCCC2)cn1-c1ccc(Cl)cc1
InChIKey: FUCXIEQGKITOIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.95, ALogP 5.82, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cn1-c1ccc(Cl)cc1
InChIKey: SBWLSJCDKBFFDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.92, ALogP 5.26, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): CC1CCC(n2cc(C(=O)NC3CCCCC3)nc2-c2ccccc2Cl)CC1
InChIKey: FOABBCLMBRRASJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.97, ALogP 6.02, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CN(C(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1)C1CCCCC1
InChIKey: NLKZUPMRVTXOQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.36, ALogP 6.25, HBA 3, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2cccnc2)c(-c2ccccc2Cl)n1
InChIKey: IJYZYKCNGXHUSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.88, ALogP 4.65, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCN(C)C(C)C
InChIKey: YACKDZLCLPXLMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.34, ALogP 3.11, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): N[C@H]1CCCC[C@@H]1NC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: PLEKLOVYPVBULM-OALUTQOASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.8, ALogP 5.5, HBA 4, HBD 2, PSA 72.94, QED 0.54
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: PLEKLOVYPVBULM-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.8, ALogP 5.5, HBA 4, HBD 2, PSA 72.94, QED 0.54
Compound (SMILES): CN[C@H]1CCCC[C@@H]1NC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: CQVZQGJMJODCOE-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.82, ALogP 5.76, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): CN[C@@H]1CCCC[C@H]1NC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: CQVZQGJMJODCOE-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.82, ALogP 5.76, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: IMULKGNJBJYZHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.78, ALogP 5.53, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: YANPAVHFFWLLEL-ICSRJNTNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 430.33, ALogP 4.88, HBA 4, HBD 2, PSA 67.15, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: YANPAVHFFWLLEL-UYAOXDASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 430.33, ALogP 4.88, HBA 4, HBD 2, PSA 67.15, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: OWLDJASELBBGJT-HKUYNNGSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.31, ALogP 4.49, HBA 4, HBD 2, PSA 67.15, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: OWLDJASELBBGJT-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.31, ALogP 4.49, HBA 4, HBD 2, PSA 67.15, QED 0.66
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: AQLBSQIWQHCSHE-GOTSBHOMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: AQLBSQIWQHCSHE-PKTZIBPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: AQLBSQIWQHCSHE-XZOQPEGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: BSYJXMRHTYHKRJ-GMAHTHKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1
InChIKey: BSYJXMRHTYHKRJ-JTHBVZDNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.35, ALogP 5.23, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: TXPKFNIFJFZBOS-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 444.36, ALogP 5.19, HBA 4, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CCCN(CCC)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
InChIKey: NHGWNVNCACEHQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 489.4, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CCCCN(C)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
InChIKey: SSZFGJAQGRGINE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.37, ALogP 3.5, HBA 4, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCNN1CC2CCC1C2
InChIKey: WCPBTARJLJFSPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.38, ALogP 2.76, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WMNURCXVCQHWLM-FPOVZHCZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.39, ALogP 5.44, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CCCCNCCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
InChIKey: IOSOQBWDLGVQSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.34, ALogP 3.16, HBA 4, HBD 3, PSA 79.46, QED 0.35
Compound (SMILES): CCCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: NCWAUMZDRVRELN-UNMCSNQZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.42, ALogP 5.83, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): CCCCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: RNJNGJSZUQEKDC-GMAHTHKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.44, ALogP 6.22, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)c(NS(C)(=O)=O)cc1OC
InChIKey: JTCHIIGQEVLELB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.35, ALogP 1.74, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C)c1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: DDVOZILSPMPULY-SFTDATJTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.42, ALogP 6, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: YDYHXSBVPGUQKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.44, ALogP 3.48, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1nc(-c2ccccc2Cl)n(-c2ccc(Cl)cc2)c1Br
InChIKey: WUGVPGYVQXCPMU-ROUUACIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.23, ALogP 5.64, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): O=C(NCCN1CCN(CCF)CC1)c1ccc(I)cc1
InChIKey: AJLNBZHFIMXQKK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.25, ALogP 1.61, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIKey: COJKTNQUODKGBZ-FPOVZHCZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.84, ALogP 5.55, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): O=C(NCCN1CCN(CCO)CC1)c1ccc(I)cc1
InChIKey: LSEBPYZQVRKNLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.26, ALogP 0.63, HBA 4, HBD 2, PSA 55.81, QED 0.68
Compound (SMILES): CCCN(CCC)CCCCNC(=O)c1ccc(I)cc1
InChIKey: FFLYQVYUAVHRTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.32, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NCCCCNN1CC2CCC1C2)c1ccc(I)cc1
InChIKey: OQYLMAWPSUARMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.3, ALogP 2.79, HBA 3, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): CO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: HNEGWPKTEZTPSB-WGOQTCKBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 422.48, ALogP 4.54, HBA 6, HBD 1, PSA 94.15, QED 0.38
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: HYYOQUHDAOEILR-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.51, ALogP 4.93, HBA 6, HBD 1, PSA 94.15, QED 0.34
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: LOLUDBQZBNIHFI-MTDXEUNCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 450.54, ALogP 5.32, HBA 6, HBD 1, PSA 94.15, QED 0.23
Compound (SMILES): C/C(=N\OCC(C)C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: RNSUEJRAULJYDR-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 464.56, ALogP 5.56, HBA 6, HBD 1, PSA 94.15, QED 0.28
Compound (SMILES): CCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: WBPYSIGQTKIARR-VUTHCHCSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 464.56, ALogP 5.71, HBA 6, HBD 1, PSA 94.15, QED 0.2
Compound (SMILES): C/C(=N\OCC1CC1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGYGEWKZGRFPEZ-RDRPBHBLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 462.55, ALogP 5.32, HBA 6, HBD 1, PSA 94.15, QED 0.29
Compound (SMILES): CC/C(=N\OC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XYTJOTIBVYKENU-HPNDGRJYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 436.51, ALogP 4.93, HBA 6, HBD 1, PSA 94.15, QED 0.34
Compound (SMILES): CCO/N=C(\CC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GJLDQOIJTGQIJG-WEMUOSSPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 450.54, ALogP 5.32, HBA 6, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): C/C(=N\OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XXZBELJQKKGJRL-FMFFXOCNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 516.57, ALogP 6.25, HBA 6, HBD 1, PSA 94.15, QED 0.18
Compound (SMILES): C/C(=N/OCc1ccc(F)cc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: XXZBELJQKKGJRL-UCMJSZAQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.57, ALogP 6.25, HBA 6, HBD 1, PSA 94.15, QED 0.18
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: PPFAWXJDMFHVLA-WGOQTCKBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.48, ALogP 4.88, HBA 6, HBD 1, PSA 94.15, QED 0.37
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: YAWURVGPVQWWHE-WPWMEQJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.51, ALogP 5.27, HBA 6, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: PDJDJLSWRMOUQW-JFLMPSFJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.47, ALogP 5.02, HBA 6, HBD 1, PSA 94.15, QED 0.35
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: USFZPVXMDJOCAW-LQKURTRISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.15, QED 0.24
Compound (SMILES): C/C(=N\OCCF)C(Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: RFUAMNVBTKKVMN-RWPZCVJISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 458.46, ALogP 4.97, HBA 6, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: BOUVSJWKRSSLFE-LQKURTRISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.5, ALogP 5.07, HBA 6, HBD 1, PSA 94.15, QED 0.32
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: DZBJSHNAIAZMJV-STBIYBPSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 468.53, ALogP 5.46, HBA 6, HBD 1, PSA 94.15, QED 0.22
Compound (SMILES): C/C(=N\OCCF)C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
InChIKey: JOEZILCXUGREHZ-MUFRIFMGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.49, ALogP 5.02, HBA 6, HBD 1, PSA 94.15, QED 0.23
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: MFKFQVDTDFBZAZ-OEAKJJBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.46, ALogP 4.34, HBA 6, HBD 1, PSA 94.15, QED 0.48
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: AYVUYHUXEIXGSQ-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.49, ALogP 4.73, HBA 6, HBD 1, PSA 94.15, QED 0.33
Compound (SMILES): CCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: IQWIIYXELSKEMG-BUVRLJJBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.49, ALogP 4.38, HBA 6, HBD 1, PSA 94.15, QED 0.44
Compound (SMILES): CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIKey: XYLAYNPPVRLQIB-PCLIKHOPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.52, ALogP 4.77, HBA 6, HBD 1, PSA 94.15, QED 0.3
Compound (SMILES): Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: QMTYTDODWBWULC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.6, ALogP 6.43, HBA 5, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): Nc1nc(C(CCN2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: SBRIDGLDKPYFJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 588.59, ALogP 6.57, HBA 5, HBD 2, PSA 71.25, QED 0.29
Compound (SMILES): Nc1nc(C(CCN2CCC(n3cnc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: MYYAWMQCERSIHA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 610.63, ALogP 6.24, HBA 7, HBD 2, PSA 89.07, QED 0.23
Compound (SMILES): Nc1nc(C(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: XTYCUSYXJAWVFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 594.63, ALogP 6.61, HBA 5, HBD 2, PSA 71.25, QED 0.3
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(N)n2)CCC12C=Cc1ccccc12
InChIKey: RWMKRGFJHUIINF-TUAJMSPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 608.65, ALogP 6.86, HBA 5, HBD 2, PSA 71.25, QED 0.29
Compound (SMILES): Cc1ccccc1N1CCN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(N)n2)CC1
InChIKey: KOWXOUSZBZVURT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 182.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 585.62, ALogP 5.68, HBA 6, HBD 2, PSA 74.49, QED 0.33
Compound (SMILES): Cc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: ZUMICAGHFTUJTI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.54, ALogP 5.22, HBA 6, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: OQHYZEOWQMXHCP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 612.64, ALogP 6.81, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NYEBJLYZEHKODB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids 561 to end) using poly(glu4tyr) substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.98, ALogP 5.87, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: UVMPPZPPJNYDBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 630.63, ALogP 6.95, HBA 5, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): Cc1cc(-c2c(F)cccc2F)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: YVKMWKOTVADMES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 461.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.17, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC(n3cnc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: XYDYESRSSYTWAT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.66, ALogP 6.62, HBA 7, HBD 2, PSA 92.15, QED 0.2
Compound (SMILES): COc1cccc(Cl)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: BICRZZCGPKYVAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.01, ALogP 5.88, HBA 7, HBD 1, PSA 72.4, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZCODWVRVCQHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 636.66, ALogP 6.99, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(OCCN5CCCC5)cc4)nnc3c2)c1
InChIKey: OJBBZIACVFADED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.01, ALogP 5.88, HBA 7, HBD 1, PSA 72.4, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: KOQXGZHDIQDDAK-SMHJWLORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 650.69, ALogP 7.24, HBA 5, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCN(c3ccc(F)cc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: KWKOKANAOOZMKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 631.62, ALogP 5.89, HBA 6, HBD 2, PSA 77.57, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: HUKKIICEYSQETK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.01, ALogP 5.88, HBA 7, HBD 1, PSA 72.4, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCN(c3ccccc3C)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZDQMSADLMGPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 627.66, ALogP 6.06, HBA 6, HBD 2, PSA 77.57, QED 0.28
Compound (SMILES): Cc1cnc(F)cc1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: PFZYIOCFCFGKAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 458.54, ALogP 5.06, HBA 7, HBD 1, PSA 76.06, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: PHKQJROKJVBZGO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.54, ALogP 4.82, HBA 8, HBD 1, PSA 89.2, QED 0.43
Compound (SMILES): Cc1cc(-c2ccncn2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: SBTQQQGBWKEDIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.51, ALogP 4.01, HBA 8, HBD 1, PSA 88.95, QED 0.47
Compound (SMILES): Cc1cc(-c2ccccn2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: HWGLMIBKWILESK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.52, ALogP 4.61, HBA 7, HBD 1, PSA 76.06, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: FHBKZYNVNRKEKF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.56, ALogP 5.53, HBA 6, HBD 1, PSA 63.17, QED 0.41
Compound (SMILES): Clc1cccc(Cl)c1-c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: JLUYEHQTDKZZBX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.4, ALogP 6.22, HBA 6, HBD 1, PSA 63.17, QED 0.34
Compound (SMILES): c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: CFXNAXAPBCUUQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.24, HBA 6, HBD 1, PSA 63.17, QED 0.75
Compound (SMILES): Cc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1c(C)cccc1C
InChIKey: GSRMKXAXGOAUAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1
InChIKey: DYHVAHJSHIYCLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: PLKBPPWRKVPIKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.51, ALogP 5.42, HBA 7, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): Cc1cc(-c2c(O)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: WQACVRFKZIYHIM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1ccc(C#N)cc1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1
InChIKey: DKRTWRRBVFCPKE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 527.65, ALogP 4.3, HBA 8, HBD 2, PSA 123.9, QED 0.35
Compound (SMILES): Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: FSHQMSATUUIMTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 538.08, ALogP 4.35, HBA 8, HBD 3, PSA 126.13, QED 0.28
Compound (SMILES): Cc1cc(-c2cccc(N)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: YVEDOAYWZFTFMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.63, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.31
Compound (SMILES): Cc1ccc(CN)cc1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1
InChIKey: ZBULOKGSIMDZDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 531.69, ALogP 3.89, HBA 8, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CNc1cccc(-c2cc(C)c3nc(Nc4ccc(S(=O)(=O)NCCN5CCCC5)cc4)nnc3c2)c1
InChIKey: QQBZOIWBIDMSHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.66, ALogP 4.16, HBA 8, HBD 3, PSA 112.14, QED 0.3
Compound (SMILES): Cc1cc(-c2cccc(NS(C)(=O)=O)c2)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: VTSREOCPHUZXLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 581.72, ALogP 3.49, HBA 9, HBD 3, PSA 146.28, QED 0.26
Compound (SMILES): O=CNc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: QJPYGDWBEWYTTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 598.61, ALogP 6.42, HBA 5, HBD 2, PSA 74.33, QED 0.21
Compound (SMILES): CCC(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: WROPXIZGCHYNFR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 626.67, ALogP 7.2, HBA 5, HBD 2, PSA 74.33, QED 0.23
Compound (SMILES): O=C(Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)C1CC1
InChIKey: UFCKZCBEBVQNRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 638.68, ALogP 7.2, HBA 5, HBD 2, PSA 74.33, QED 0.23
Compound (SMILES): CC(C)C(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: KJIGJEKEYRGJIH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 640.69, ALogP 7.44, HBA 5, HBD 2, PSA 74.33, QED 0.23