lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: DNSKKBFCDBILLO-HEWZJLJBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.92, ALogP 3.44, HBA 5, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CN(C)CC(=O)Nc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: CWVORNSWNQPHQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.38, ALogP 1.62, HBA 5, HBD 2, PSA 93.25, QED 0.74
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(NC(=O)CN4CCCC4)cc3)nc12
InChIKey: APVONESTVYOERI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.42, ALogP 2.16, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(NC(=O)CN4CCCCC4)cc3)nc12
InChIKey: HCIQCRXWDRPCSE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 2.55, HBA 5, HBD 2, PSA 93.25, QED 0.71
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(NC(=O)CN4CCOCC4)cc3)nc12
InChIKey: DPTMLZNTOJLFQF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.42, ALogP 1.4, HBA 6, HBD 2, PSA 102.48, QED 0.7
Compound (SMILES): CN1CCCCC1C(=O)Nc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: CBTWKVIWLYXVTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.45, ALogP 2.55, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ABBQSZMLKDIOOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 549.46, ALogP 5, HBA 5, HBD 2, PSA 101.45, QED 0.35
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LVEYNBFOVLRQTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 550.45, ALogP 4.39, HBA 6, HBD 2, PSA 114.34, QED 0.37
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FDGULWJSFVCANV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 568.44, ALogP 4.53, HBA 6, HBD 2, PSA 114.34, QED 0.35
Compound (SMILES): CN(C)c1cnc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)(C)C)s1
InChIKey: JVYOCTMKSMPLTP-AWEZNQCLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.9, ALogP 4.63, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(N2CCOCC2)s1)c1ccc(Cl)cc1
InChIKey: RMKYWYVUNRDOEM-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.94, ALogP 4.4, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CN1CCN(c2cnc(NC(=O)[C@H](c3ccc(Cl)cc3)C(C)(C)C)s2)CC1
InChIKey: PVWZESZRODUNDT-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.98, ALogP 4.32, HBA 5, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(N2CCS(=O)(=O)CC2)s1)c1ccc(Cl)cc1
InChIKey: JIGYQRKEQHMNGA-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.01, ALogP 3.8, HBA 6, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CC(C)(C)[C@H](C(=O)Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1ccc(Cl)cc1
InChIKey: GVUGZEAXWZZCPP-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.85, ALogP 5.88, HBA 4, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: TXKFTWAELLNECY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474.5, ALogP 6.3, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: BEGFQLFGEWZPNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.5, ALogP 5.28, HBA 6, HBD 1, PSA 80.9, QED 0.38
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(C)C)c2)ccc1Cl
InChIKey: ZSOMYKQAXFPKDY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.4, ALogP 6.62, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cc(F)cc(S(C)(=O)=O)c2)ccc1Cl
InChIKey: SEUOQSBVNSJTTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 465.33, ALogP 5.98, HBA 5, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)ccc1Cl
InChIKey: NKFCIEVAMLCUCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.31, ALogP 6.73, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): NC(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: ZLADJJKLKTWOER-CFNZNRNTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 443.91, ALogP 2.34, HBA 5, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: MRLVEBYZUBUEBU-KGXGESDWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.94, ALogP 2.6, HBA 5, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: YVFKLOGRKAMHKF-HQPKTYMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.96, ALogP 2.94, HBA 5, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): CC(c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIKey: AFDHTIFDRFSZDA-DTGBPCBCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.01, ALogP 3.86, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIKey: AFDHTIFDRFSZDA-IUJLQVPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.01, ALogP 3.86, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN1CCC(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1
InChIKey: DZORYJZYAWVJHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.45, ALogP 2.4, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIKey: KSJYCVBFZSQHMK-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.45, ALogP 2.4, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): CN1CCC[C@H](C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIKey: KSJYCVBFZSQHMK-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 2.4, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): CN1CCC[C@H]1C(=O)Nc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
InChIKey: MUALPBWISBWOSS-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.42, ALogP 2.16, HBA 5, HBD 2, PSA 93.25, QED 0.74
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(NC(=O)C4CNC4)cc3)nc12
InChIKey: BVWZVVRCRCPWGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.37, ALogP 1.28, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(C(=O)O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SMMDHXBJGWDJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 578.46, ALogP 4.53, HBA 6, HBD 2, PSA 131.41, QED 0.33
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(C(=O)O)(c3ccc(F)cn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SKHJYMXKKBQLIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced GTPgammaS binding
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.45, ALogP 4.67, HBA 6, HBD 2, PSA 131.41, QED 0.32
Compound (SMILES): CN1CCN(CC(=O)N2CCc3cccc4c3C2CNC4=O)CC1
InChIKey: REMUWNOWOGFYCE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.42, ALogP 0.1, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): O=C1NCC2NCCc3cccc1c32
InChIKey: STFMKRBMUMYLTM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 188.23, ALogP 0.62, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Nc1cccc2c1CCNC2=O
InChIKey: RTPKPVYTPRJRBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 162.19, ALogP 0.55, HBA 2, HBD 2, PSA 55.12, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nccs1
InChIKey: PMVJQGMENOPHGS-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.73, ALogP 2.98, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): C[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: BUUYHTPGJCUOIM-QMMMGPOBSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 266.75, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: HBKJYPZDYYGVDT-NSHDSACASA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.78, ALogP 3.93, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCC[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: ZKTXSWDFTACCCW-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 294.81, ALogP 4.32, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](c1ccc(Cl)cc1)C1CC1
InChIKey: HVWACKKELLLKEV-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.78, ALogP 4.07, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)C[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: YEBCFOPVPBTBPF-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.83, ALogP 4.56, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(Nc1nccs1)[C@@H](CC1CC1)c1ccc(Cl)cc1
InChIKey: IXLDGZYBMMNXQT-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 306.82, ALogP 4.32, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3)cc12
InChIKey: JWYRAAFPDRMISU-QHCPKHFHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 5.55, HBA 4, HBD 2, PSA 76.82, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3O)cc12
InChIKey: NXALXNCWSLFUIV-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 450.54, ALogP 5.25, HBA 5, HBD 3, PSA 97.05, QED 0.31
Compound (SMILES): C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIKey: AFDHTIFDRFSZDA-WZMLOTFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 472.01, ALogP 3.86, HBA 5, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC(c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1)N(C)C
InChIKey: LAFMSVDAYLPWTK-UWBLVGDVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.03, ALogP 4.4, HBA 5, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): CC(c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N(C)C
InChIKey: JVKWLDWZLXQUEU-CEISFSOZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490, ALogP 4.34, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N(C)C
InChIKey: JVKWLDWZLXQUEU-QRQCRPRQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490, ALogP 4.34, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CN1CCCC(C(=O)N(C)Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIKey: MYEWDYUTQCYOKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.5, ALogP 2.42, HBA 5, HBD 1, PSA 84.46, QED 0.71
Compound (SMILES): CN(Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1)C(=O)C1CNC1
InChIKey: KCNQJKWZLYMXQS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.42, ALogP 1.3, HBA 5, HBD 2, PSA 93.25, QED 0.71
Compound (SMILES): CN1CCCC(C(=O)NCc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIKey: NWAGWYQOJGTXLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.48, ALogP 2.08, HBA 5, HBD 2, PSA 93.25, QED 0.7
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(CNC(=O)C4CNC4)cc3)nc12
InChIKey: ABAKLAZDOCTBEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.39, ALogP 0.96, HBA 5, HBD 3, PSA 102.04, QED 0.64
Compound (SMILES): CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1C(F)(F)F
InChIKey: KJEJGHQKAMFWRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.33, ALogP 2.86, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): O=C1NCc2cccc3cccc1c23
InChIKey: QGJHNXPHHOCUAH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 183.21, ALogP 2.08, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2Cc1ccccc1
InChIKey: AKZIIMCENGVIGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.36, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccccc1
InChIKey: AEIOPNXCPINKMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.34, ALogP 2.17, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccccc1
InChIKey: BKPPSOXVXIFHKG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.36, ALogP 2.1, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1ccccc1
InChIKey: HASNVWZRUJIGDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.39, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Nc1ccccc1
InChIKey: GGYGSHFEXPPXKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 307.35, ALogP 2.56, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): C=CC[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: HSOAIKDJQLYYGH-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.79, ALogP 4.09, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(Nc1nccs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XABDVRNYFPCRAQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.27, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(C)(C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1
InChIKey: ZPDMDPBXPPQINH-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.77, ALogP 3.85, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(Nc1ncc(F)s1)C1(c2ccc(Cl)cc2)CC1
InChIKey: FVCVNYALLPBLEP-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.75, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): O=C(Nc1ncc(F)s1)C1(c2ccc(Cl)cc2)CCC1
InChIKey: PWSJXJFWBIEKCU-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.78, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(Nc1ncc(F)s1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: CTGZTILKRROOMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.81, ALogP 4.39, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN(C)Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: XUYDVGGQPPZCPF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.52, ALogP 5.15, HBA 5, HBD 0, PSA 54.68, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIKey: DGGUKZUZMYVZMB-QFIPXVFZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.25, HBA 5, HBD 3, PSA 97.05, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccc(O)cc3)cc12
InChIKey: RFEGALABMKZYJT-QFIPXVFZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.54, ALogP 5.25, HBA 5, HBD 3, PSA 97.05, QED 0.31
Compound (SMILES): COc1ccccc1-c1ncc(OC[C@@H](N)Cc2ccccc2)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: BWBKOLABVMEUEV-QFIPXVFZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 5.56, HBA 5, HBD 2, PSA 86.05, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIKey: GRMBXYBGEBAHFY-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 468.53, ALogP 5.39, HBA 5, HBD 3, PSA 97.05, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N(C)C
InChIKey: JVKWLDWZLXQUEU-NYHFZMIOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490, ALogP 4.34, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CCN(C)C(C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: GZEWCAHSAJHYKK-KESSSICBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.03, ALogP 4.73, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCNC(C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: FVOXBJLRXMOOSR-CEISFSOZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490, ALogP 4.39, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CC(C)NC(C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: MLHHJPHTDBGXCH-KESSSICBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 504.03, ALogP 4.78, HBA 4, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1OC
InChIKey: RMXNYGKHLCDIQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 310.36, ALogP 1.85, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1O
InChIKey: ZQZSVSDOTRUFQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.33, ALogP 1.55, HBA 5, HBD 3, PSA 93.17, QED 0.68
Compound (SMILES): CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1F
InChIKey: JOSXDXHJMALKKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.32, ALogP 1.98, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CNCc1ccc(-n2nc3c(C(N)=O)cccc3c2Cl)cc1
InChIKey: QWHFPWNHELQSDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.78, ALogP 2.5, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): CNCc1ccc(-n2cc3c(Cl)ccc(C(N)=O)c3n2)cc1
InChIKey: CQIIYLOAGYYBEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.78, ALogP 2.5, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): CNCc1ccc(-n2cc3cc(Cl)cc(C(N)=O)c3n2)cc1
InChIKey: RRHIPMGZRDBDIQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.78, ALogP 2.5, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)NCc1ccccc1
InChIKey: ZRADFFFJPCSXHU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.38, ALogP 2.24, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Oc1ccccc1
InChIKey: SWAPKPMITWHVKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.34, ALogP 2.53, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)OCc1ccccc1
InChIKey: DTGYQLDLIIBHHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.36, ALogP 2.67, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccccc1
InChIKey: NJLXOYXODZFEFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 342.42, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccc(Cl)cc1
InChIKey: SOWZVPVKEVDPCF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.78, ALogP 2.82, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1cccc(Cl)c1
InChIKey: YCIYQAMHWXRYOZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 326.78, ALogP 2.82, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(Nc1ncc(F)s1)C1(c2ccc(Cl)cc2)CCCCC1
InChIKey: BVWFMDFUNCYSCG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.84, ALogP 4.78, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](c1ccc(C(F)(F)F)cc1)C1CC1
InChIKey: PNXFBSAGYDBTAS-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.33, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C(=O)Nc2ncc(F)s2)C2CC2)cc1
InChIKey: WPEBAYDIUGUINW-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 2.82, HBA 5, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](c1ccnc(Cl)c1)C1CC1
InChIKey: ACAQUQFNLKTVTP-NSHDSACASA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.77, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](c1ccccn1)C1CC1
InChIKey: XUIIOJNVARHYNM-NSHDSACASA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.32, ALogP 2.81, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CC(C)c1nc2c(Cl)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: NKFDLBSCCAQKKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.95, ALogP 5.97, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C#N)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: VQRTZDLCUUUFRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.52, ALogP 5.19, HBA 6, HBD 0, PSA 84.46, QED 0.43
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)c1
InChIKey: QXYBKHFLOLGOQF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 528.47, ALogP 7.23, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIKey: LFIQHSLBOKNHLT-FQEVSTJZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 5.53, HBA 5, HBD 3, PSA 97.05, QED 0.28
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: JGRVNYCDFQYPQZ-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.99, ALogP 5.91, HBA 5, HBD 3, PSA 97.05, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccco3)cc12
InChIKey: BMZLSZWHTJZVBV-FQEVSTJZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): CC(C)N(C)C(C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: INOOWBQEHMZJJL-UCSBTNPJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.05, ALogP 5.12, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CC(c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1
InChIKey: HARCLQSEYOVONZ-KESSSICBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.01, ALogP 4.48, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): CC(c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCCC1
InChIKey: JGSIZUCNZYXPQJ-UCSBTNPJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.04, ALogP 4.87, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CC(c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCCCC1
InChIKey: HKWKWMRIXJMVCH-LYIYLXCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.07, ALogP 5.26, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CNCc1ccc(-n2cc3c(F)ccc(C(N)=O)c3n2)cc1
InChIKey: IEABNMQRPROSDZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.32, ALogP 1.98, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)cc1
InChIKey: JASANHHOUGCVEF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 298.32, ALogP 1.98, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CNCc1ccc(-n2cc3ccc(F)c(C(N)=O)c3n2)cc1
InChIKey: VAPIJKQVTBAYAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.32, ALogP 1.98, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CNCc1ccc(-n2cc3c(F)c(F)cc(C(N)=O)c3n2)cc1
InChIKey: FZOVFQSNFTTWDK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.31, ALogP 2.12, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CNCc1ccc(-n2cc3c(OC)ccc(C(N)=O)c3n2)cc1
InChIKey: RLOFHAKUFMEBTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 1.85, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): CNCc1ccc(-n2cc3c(O)ccc(C(N)=O)c3n2)cc1
InChIKey: HKXZRGSDSIDGHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 296.33, ALogP 1.55, HBA 5, HBD 3, PSA 93.17, QED 0.68
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccccc1Cl
InChIKey: LMUUXOLOTYOLAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.78, ALogP 2.82, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIKey: QDZQRHYQJZFYFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.49, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccc(C(=O)N2CCCNCC2)cc1
InChIKey: NQXJBTPJJMSCCJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.5, ALogP 1.61, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1cccc(C(=O)N2CCCNCC2)c1
InChIKey: ZPQRWSQBYNPWDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.5, ALogP 1.61, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccc(Cl)cc1
InChIKey: ZMRHHDOXOICHOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.81, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Clc1cccc(-c2cnc(N3CCOCC3)nc2)c1Cl
InChIKey: RTRMGXGUYUTVCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Clc1cccc(-c2ccc(N3CCOCC3)cc2)c1Cl
InChIKey: RHNBITCWWGCCCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Clc1cccc(-c2ccc(N3CCOCC3)nn2)c1Cl
InChIKey: KSGZMUZDZVQSJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Clc1cccc(-c2cnc(N3CCOCC3)cn2)c1Cl
InChIKey: WOBFNHTUMKZOSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Clc1cccc(-c2ncc(N3CCOCC3)cn2)c1Cl
InChIKey: LJSJQJXVIWGJPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Clc1cccc(-c2cnc(N3CCOCC3)nn2)c1Cl
InChIKey: JPCUZGQNFRVJEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.17, ALogP 2.68, HBA 5, HBD 0, PSA 51.14, QED 0.85
Compound (SMILES): Clc1cccc(-c2ccc(N3CCCCC3)nn2)c1Cl
InChIKey: KQCWQCHLUNUWFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.21, ALogP 4.44, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3cccc(-c4c(C(C)C)nc5c(Cl)cccn45)c3)c2)cc1
InChIKey: IAVNBGWOUPTSOV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 576.12, ALogP 7.4, HBA 6, HBD 0, PSA 73.14, QED 0.18
Compound (SMILES): CC(C)c1nc2c(Cl)cccn2c1-c1cccc(Oc2cccc(S(N)(=O)=O)c2)c1
InChIKey: CBHCJQLRHMPCIO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.94, ALogP 5.22, HBA 5, HBD 1, PSA 86.69, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(C)C)nc4c(Cl)cccn34)c2)c1
InChIKey: ZLCICKWEGSYHOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.97, ALogP 5.48, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(CS(C)(=O)=O)c2)c1
InChIKey: ZEAJIAJGUMPEMM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.53, ALogP 6.48, HBA 5, HBD 0, PSA 60.67, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccs3)cc12
InChIKey: GOXLCLLWYXGIEE-FQEVSTJZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.57, ALogP 5.61, HBA 5, HBD 2, PSA 76.82, QED 0.34