lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2ccccc2-c2ncccn2)cc1OC
InChIKey: GLSNUHUKHNGMPC-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.48, ALogP 4.01, HBA 5, HBD 0, PSA 64.55, QED 0.62
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)ccc2-c2ncccn2)cc1OC
InChIKey: GEYXXRIEVGPQOY-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.5, ALogP 3.71, HBA 6, HBD 0, PSA 77.44, QED 0.61
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nccnc2-c2cccc(C)c2)cc1OC
InChIKey: PMGJQPZMQNTBPD-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.51, ALogP 4.32, HBA 5, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1OC
InChIKey: ATCMNCWZQLATOI-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.58, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2ccccc2-c2nc(C)no2)cc1OC
InChIKey: JZHKVYBNWKFHNL-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.47, ALogP 3.91, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCCO3)c1
InChIKey: YXOSYZGHPNXTKL-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.56, ALogP 5.05, HBA 5, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCO3)c1
InChIKey: WSFODJHZTULNHW-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.53, ALogP 5, HBA 5, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): COc1cc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc(OC)c1
InChIKey: PXYCRNATPGCYAG-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 436.58, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1Cl
InChIKey: IBJBAQDMTLBIEQ-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 441, ALogP 5.94, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): COc1cccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1Cl
InChIKey: YQKQIISGUJTESV-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441, ALogP 5.94, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): COc1ccc(Cl)c(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1
InChIKey: BRWKIPBVEZGBLX-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441, ALogP 5.94, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c1
InChIKey: BMSNSFNLDHKCKW-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425, ALogP 6.24, HBA 3, HBD 0, PSA 33.2, QED 0.5
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: KSPVDNDDUKZZQK-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.42, ALogP 6.58, HBA 3, HBD 0, PSA 33.2, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)cc1OC
InChIKey: GVYKFYAWNBHOKI-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.54, ALogP 5.12, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(Cl)c2)cc1OC
InChIKey: ZEQRXGJUGWBKBB-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 457, ALogP 5.64, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): COc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)c1
InChIKey: QOBUEJAYVNLSDF-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.58, ALogP 4.99, HBA 6, HBD 0, PSA 60.89, QED 0.51
Compound (SMILES): COc1ccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: VPEQGHPQOOGYLA-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.58, ALogP 4.99, HBA 6, HBD 0, PSA 60.89, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)OCO3)cc1OC
InChIKey: YGELRKYVOFQALB-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.56, ALogP 4.71, HBA 7, HBD 0, PSA 70.12, QED 0.52
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)CCO3)cc1OC
InChIKey: ZRINYPMMJJMYER-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 464.59, ALogP 4.92, HBA 6, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)C2
InChIKey: LFGGJVUOGAFMML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 255.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 444.55, ALogP 6.13, HBA 4, HBD 0, PSA 26.63, QED 0.31
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: OVNNEUNYUGCXHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 451.59, ALogP 6.65, HBA 3, HBD 0, PSA 31.96, QED 0.29
Compound (SMILES): FCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: CUGBMWUBDOWSGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.61, ALogP 6.26, HBA 4, HBD 0, PSA 20.64, QED 0.25
Compound (SMILES): FCCOCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: GDKIFDBXPUIKCO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.66, ALogP 6.28, HBA 5, HBD 0, PSA 29.87, QED 0.19
Compound (SMILES): FCCOCCOCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: HNJLDLZXLNMYGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 2158 nM (pChEMBL 5.670000076293945)
Descriptors: MW 577.72, ALogP 6.3, HBA 6, HBD 0, PSA 39.1, QED 0.15
Compound (SMILES): FCCOc1cccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)c1
InChIKey: YLQJSAWEZHUABF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 489.61, ALogP 6.26, HBA 4, HBD 0, PSA 20.64, QED 0.25
Compound (SMILES): FCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: DGIDSZIWWGECRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 406.55, ALogP 5.46, HBA 3, HBD 0, PSA 17.4, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(CCF)c3ccccc31)CC2
InChIKey: VXHOWPXWYPZLHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 493.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 410.53, ALogP 5.01, HBA 4, HBD 0, PSA 26.63, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(CCCF)c3ccccc31)CC2
InChIKey: PUHNSQMNLQKSIL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 262.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.56, ALogP 5.4, HBA 4, HBD 0, PSA 26.63, QED 0.41
Compound (SMILES): FCCc1cn(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc12
InChIKey: KYNUEONIFJMYQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.55, ALogP 5.46, HBA 3, HBD 0, PSA 17.4, QED 0.49
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCCc2cn(-c3ccc(I)cc3)c3ccccc23)CC1
InChIKey: SVNFPSOBMJPQLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 559.5, ALogP 7.12, HBA 3, HBD 0, PSA 31.96, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCC(=O)c1ccc(F)cc1)CC2
InChIKey: LKJLUDDUQKUINH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 371.45, ALogP 4.25, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OCc1ccccc1
InChIKey: RPPGWXWYQSUULD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.36, ALogP 5.1, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): O=C(O)Cc1ccccc1-c1cccc(NC(=O)OCc2ccccc2)c1
InChIKey: OTOSDJHWEKMFRH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 4.73, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C(O)Cc1cccc(-c2cccc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: SJNLRSACEJNNBH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.4, ALogP 4.73, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C(O)Cc1ccc(-c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: OTIAORYBBUHGMR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.4, ALogP 4.73, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCCCC3)cc2)cc1
InChIKey: QFFQSFMDMMAFKK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.54, ALogP 6.46, HBA 3, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCOCC3)cc2)cc1
InChIKey: RMRBPGKBZIHXFF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.52, ALogP 5.3, HBA 4, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): O=C(Cc1ccc(-c2ccc3[nH]ccc3c2)cc1)OCc1ccccc1
InChIKey: FBPQSZFCIPQKSX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.41, ALogP 5.12, HBA 2, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): O=C(Cc1ccc(-c2ccc3cc[nH]c3c2)cc1)OCc1ccccc1
InChIKey: MBXVLDQTFFMIKE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 5.12, HBA 2, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(CN3CC(=O)N(c4ccccc4)C3=O)cc2)cc1
InChIKey: FPLOJGZQNBWMRW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.43, ALogP 3.95, HBA 3, HBD 1, PSA 77.92, QED 0.64
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C(=O)N1c1ccccc1
InChIKey: WPFDIDGDNBZAAH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.47, ALogP 4.44, HBA 3, HBD 1, PSA 77.92, QED 0.59
Compound (SMILES): CC(C)N1C(=O)CN(Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2)C1=O
InChIKey: BZTOMIXEKSHYGP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.42, ALogP 3.15, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(CN3CC(=O)N(C4CCCCC4)C3=O)cc2)cc1
InChIKey: FCBNIGYWLCSYNM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.48, ALogP 4.08, HBA 3, HBD 1, PSA 77.92, QED 0.73
Compound (SMILES): CC(C)N1C(=O)CN(Cc2ccc(-c3ccc(CC(=O)O)cc3)cn2)C1=O
InChIKey: MWSGEULLGNZZFT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 2.55, HBA 4, HBD 1, PSA 90.81, QED 0.79
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(CN3CC(=O)N(C4CCCCC4)C3=O)nc2)cc1
InChIKey: HGQGVMLEYQBEKP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.47, ALogP 3.47, HBA 4, HBD 1, PSA 90.81, QED 0.74
Compound (SMILES): Brc1ccc(NC2CCOCC2)cc1
InChIKey: MLTGSRSBRNRYDQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.14, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COC(=O)CNCc1ccc(Br)cc1
InChIKey: FGHOOSWZOCWTJI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 258.11, ALogP 1.71, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1CN(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1
InChIKey: VSBVLRGFWHYESG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.2, ALogP 3.42, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C1CN(Cc2ccc(Br)cc2)C(=O)N1C1CCCCC1
InChIKey: XXIIUWBVHSOVOA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.24, ALogP 3.55, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)N1c1ccccc1
InChIKey: CYWRAMYLPHSXOQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.4, ALogP 4.32, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): COC(=O)CNCc1ccc(Br)cn1
InChIKey: BQQTXVYBYOITMS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 259.1, ALogP 1.11, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(C)N1C(=O)CN(Cc2ccc(Br)cn2)C1=O
InChIKey: XSTQIYOGLFVMPD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using bis-(p-nitrophenyl)phosphate as substrate
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 312.17, ALogP 2.02, HBA 3, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-TWPVINNASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-LMNWYZMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(F)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PEDPEBSEOVTFAH-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 484.5, ALogP 0.59, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CHWBSSSPFNREAT-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 500.95, ALogP 1.1, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IZCMXQFSKWYOTL-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.4, ALogP 1.21, HBA 13, HBD 4, PSA 174.94, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IZCMXQFSKWYOTL-FIBZFJQZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.4, ALogP 1.21, HBA 13, HBD 4, PSA 174.94, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(C(F)(F)F)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: NASMEUPPFLRIDW-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 534.5, ALogP 1.47, HBA 13, HBD 4, PSA 174.94, QED 0.27
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-BYZAXBFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-NRULZZDXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5cccc(OC)c5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: MBXVZNZECNIJIR-BYZAXBFFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N(C)C)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: XACFFOLLZVHOCM-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.38, ALogP -1.53, HBA 13, HBD 3, PSA 166.15, QED 0.48
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YISHBQSEDYNEAM-BTBIENRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as stimulation of NECA-mediated cAMP accumulation preincubated for 15 mins followed by NECA addition measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.44, ALogP 0.06, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3F)cc2)cc1-c1nc2ccccc2[nH]1
InChIKey: ATADCUFMPHNFOW-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse NIH3T3-Gli-luc cells after 48 hrs by dual luciferase reporter assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.59, ALogP 6.38, HBA 4, HBD 3, PSA 79.04, QED 0.23
Compound (SMILES): O=c1[nH]c(CC2CCCCC2)cc(O)c1-c1ccccc1
InChIKey: UVVRYOIOMHFQGU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of TCEP and NADH by isothermal titration calorimetry
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 283.37, ALogP 3.87, HBA 2, HBD 2, PSA 53.09, QED 0.9
Compound (SMILES): CC(=S)Nc1ccccc1
InChIKey: MWCGLTCRJJFXKR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 151.23, ALogP 2.45, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): NC(=S)c1cccnc1
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 138.19, ALogP 0.72, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): NC(=S)c1ccccn1
InChIKey: HYKQYVSNFPWGKQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 138.2, ALogP 0.72, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): NC(=S)c1ccccc1
InChIKey: QIOZLISABUUKJY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 137.21, ALogP 1.32, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: MOXXBKWWKMYZAR-XIRDDKMYSA-N
Target: Zinc metalloproteinase dpy-31 (SINGLE PROTEIN), Teladorsagia circumcincta
UniProt: A0A0C5PRQ1
Assay: Inhibition of recombinant Teladorsagia circumcincta DPY-31 astacin domain expressed in Escherichia coli using Suc-Ala-Ala-Ala-pNA as substrate preincubated for 3 hrs followed by substrate addition measured after 3 hrs by microplate reader assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 1.12, HBA 6, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: PNZSFAIFZOCNSZ-IIZLTXOPSA-N
Target: Zinc metalloproteinase dpy-31 (SINGLE PROTEIN), Teladorsagia circumcincta
UniProt: A0A0C5PRQ1
Assay: Inhibition of recombinant Teladorsagia circumcincta DPY-31 astacin domain expressed in Escherichia coli using Suc-Ala-Ala-Ala-pNA as substrate preincubated for 3 hrs followed by substrate addition measured after 3 hrs by microplate reader assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 570.65, ALogP 3.14, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.5, ALogP 2.74, HBA 6, HBD 1, PSA 105.98, QED 0.51
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: GFQHOURETBJHTJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: HTF Homologous PARP Inhibition Assay: The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 200 nM NAD+ solution was added to a 96-well round bottomed plate, followed by the addition of 1 uL of tested compounds solution, and the control of replicate wells were installed. Then 25 uL of the reaction mixture containing DNA, PARP enzyme and reaction buffer was added into each well. After incubating for 30 minutes at room temperature, 50 uL of cycling reaction mixture was added into each well and incubated in the dark at room temperature for 15 to 40 minutes. Then 50 uL of stop solution was added into each well and the fluorescence values of each well were read on an ELISA (Ex544 nm, Em590 nm).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 454.41, ALogP 2.78, HBA 6, HBD 1, PSA 96.77, QED 0.51
Compound (SMILES): C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIKey: NWGMIELHSCQGOG-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 500.46, ALogP 3.81, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): O=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1
InChIKey: POVBMZMQCXRVOC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 637.64, ALogP 4.25, HBA 9, HBD 1, PSA 117.6, QED 0.26
Compound (SMILES): O=c1cc(N2CCN(Cc3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1
InChIKey: MSHFACDQLFPWQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 583.67, ALogP 3.22, HBA 9, HBD 1, PSA 117.6, QED 0.28
Compound (SMILES): O=c1cc(N2CCN(Cc3ccc(F)cc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1
InChIKey: NMZNVRLHDXQARL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 601.66, ALogP 3.36, HBA 9, HBD 1, PSA 117.6, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: PJXCMJBLORKNJD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 597.65, ALogP 2.86, HBA 9, HBD 1, PSA 134.67, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: GXUDYHKLJVYFBX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 611.68, ALogP 2.79, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: VLYVUEZCBAZELY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 632.1, ALogP 3.52, HBA 9, HBD 1, PSA 134.67, QED 0.27
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: QDCZWZFBYTUVIZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 632.1, ALogP 3.52, HBA 9, HBD 1, PSA 134.67, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: VRYFHYJCRJBFMU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 632.1, ALogP 3.52, HBA 9, HBD 1, PSA 134.67, QED 0.27
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: XIJRUZLNVMPKJW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 676.55, ALogP 3.63, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: KFHVJFFSNZSTDX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 615.64, ALogP 3, HBA 9, HBD 1, PSA 134.67, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)cc1F)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: TUJNKSKGGAINKQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 650.09, ALogP 3.66, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1cc(Br)ccc1Cl)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: ABVJCGMWDILIRL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 710.99, ALogP 4.28, HBA 9, HBD 1, PSA 134.67, QED 0.25
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: ZOZPHZYZUBLCSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 633.63, ALogP 3.14, HBA 9, HBD 1, PSA 134.67, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: NPXCOJHPUCETGU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 666.54, ALogP 4.17, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1ccc(Cl)c(F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: ABWGZRXNAUQXCY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 650.09, ALogP 3.66, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: FYNZNIRXAODRQU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 700.1, ALogP 4.54, HBA 9, HBD 1, PSA 134.67, QED 0.25
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: HKJCESNTVOCZHK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 603.7, ALogP 3.13, HBA 9, HBD 1, PSA 134.67, QED 0.32
Compound (SMILES): O=C(CC1CCCCC1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: PCPUUEZDFJFOAA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 617.73, ALogP 3.52, HBA 9, HBD 1, PSA 134.67, QED 0.3
Compound (SMILES): O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: HVCWQFYBPNCEJE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 655.78, ALogP 3.77, HBA 9, HBD 1, PSA 134.67, QED 0.3
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: NBMVIPYJICNVFW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 669.8, ALogP 4.16, HBA 9, HBD 1, PSA 134.67, QED 0.28
Compound (SMILES): O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: ZAGMYFBTWQLHCE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 734.67, ALogP 4.28, HBA 9, HBD 1, PSA 134.67, QED 0.22
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)N1CCN(c4cc(=O)[nH]c(=O)n4Cc4ccc(OS(=O)(=O)c5cccc6cnccc56)cc4)CC1)(C3)C2
InChIKey: MQYUZFOZFZGAQM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 683.83, ALogP 4.55, HBA 9, HBD 1, PSA 134.67, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)c2ccc(OCc3ccc(F)cc3)cc2)cc1-c1nc2ccccc2[nH]1
InChIKey: VCXVHBOOGJDWKJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse NIH3T3-Gli-luc cells after 48 hrs by dual luciferase reporter assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.53, ALogP 6.22, HBA 4, HBD 3, PSA 96.11, QED 0.26
Compound (SMILES): O=C(NC(=O)c1ccc(OCc2ccccc2F)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: MUAVGJDOVLBZDM-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse C3H10T1/2 cells assessed as reduction in Smo agonist SAG induced cell differentiation into alkaline phosphatase-positive osteoblasts using pNp substrate incubated for 72 hrs
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.94, ALogP 6.56, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(NC(=O)c1ccc(OCc2ccc(F)cc2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: KGYLIVTWLRUJTC-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse C3H10T1/2 cells assessed as reduction in Smo agonist SAG induced cell differentiation into alkaline phosphatase-positive osteoblasts using pNp substrate incubated for 72 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.94, ALogP 6.56, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccccc1
InChIKey: KLRKSKKECXIPRC-UEYBDPOWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.57, ALogP 1.88, HBA 4, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1cccc(F)c1
InChIKey: LPVHQUWBCFZXGW-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.56, ALogP 2.02, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1cccc(Cl)c1
InChIKey: VRMDRMGHQHWMOU-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.02, ALogP 2.54, HBA 4, HBD 2, PSA 109.57, QED 0.67