lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc2ccccc12
InChIKey: JUIIDRHWLOGTIP-ZTDHTWSHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.59, ALogP 6.04, HBA 3, HBD 2, PSA 41.49, QED 0.34
Compound (SMILES): CCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: CJCVKAOQXCYZIS-IKOFQBKESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.56, ALogP 5.28, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): C=CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: OAIQMVJUJXKRRX-IKOFQBKESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.54, ALogP 5.06, HBA 3, HBD 2, PSA 41.49, QED 0.48
Compound (SMILES): CCCCCCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: GMEOZLQGZNVMLE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 400.57, ALogP 6.51, HBA 4, HBD 1, PSA 56.73, QED 0.31
Compound (SMILES): C=CCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: PJPBMTWYSAFQON-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 328.42, ALogP 4.33, HBA 4, HBD 1, PSA 56.73, QED 0.55
Compound (SMILES): CN(C)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H]1CCC(=O)[C@@H]2O3
InChIKey: CSVLEYSXJQMIOF-UEVPNFDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 273.33, ALogP 1.7, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H]1CCC(=O)[C@@H]2O3
InChIKey: VRIULMSJRSWRDW-JBYDNAENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 313.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): CN[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@@]12O
InChIKey: QZHUAWRQHJKQMI-UEEZHKSASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 275.3, ALogP 0.47, HBA 5, HBD 3, PSA 78.79, QED 0.69
Compound (SMILES): O=C1CC[C@@]2(O)[C@H](NCC3CC3)Cc3ccc(O)c4c3[C@H]2[C@H]1O4
InChIKey: GXNVNSDJAHJVRA-HUHSQHJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 315.37, ALogP 1.26, HBA 5, HBD 3, PSA 78.79, QED 0.78
Compound (SMILES): CN(C)[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@]21O
InChIKey: CGWHWXOGSRSKEI-SHPPOPEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.33, ALogP 0.82, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)cc1)Cc1ccccn1
InChIKey: WJFIRXSNUDJHDD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.92, ALogP 3.31, HBA 6, HBD 1, PSA 104.73, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)cc1)Cc1ccccc1F
InChIKey: OKCKAYRKAGHQPF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 457.92, ALogP 4.05, HBA 5, HBD 1, PSA 91.84, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)cc1)Cc1cccc(Cl)c1
InChIKey: YDSMSHNQYDFGLW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.37, ALogP 4.56, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1ccc(-c2nnn[nH]2)cc1
InChIKey: SCZVSEMMAUKHDX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.37, ALogP 4.56, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): C[C@@H](O)NC(=O)C1CC(C)(C)N(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: DIDXRIJBHXOGGD-CKAQCJTGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 518.87, ALogP 6.53, HBA 4, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: ZDSQJKATGRXWKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.86, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(NCC12CCN(CC1)CC2)c1ccccc1-c1nc(Cl)cs1
InChIKey: RFNHQDSZIYDXKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.9, ALogP 3.68, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1(C)CC(CNC(=O)c2ccccc2-c2nc(Cl)cs2)CC(C)(C)N1
InChIKey: AZLOYNFUMMUBKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.97, ALogP 4.75, HBA 4, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1nc(Cl)cs1
InChIKey: URWOJYZHNHOMTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.81, ALogP 3.79, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(NCC1CCOCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: OSZVNHDVASPQDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.84, ALogP 3.62, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(NCC1CCNC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: TXGGREMXAJGSJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 2.8, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): N#Cc1cccc(-n2nnc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: RDVZDMOJYYFVOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.4, ALogP 2.39, HBA 6, HBD 0, PSA 87.7, QED 0.86
Compound (SMILES): O=C(c1cccs1)N1CCCC(c2nnn(-c3cccc(Cl)c3)n2)C1
InChIKey: BFDUPMSTYVRARD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.87, ALogP 3.4, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCCCC1c1nnn(-c2cccc(F)c2)n1
InChIKey: MHQDXRYZTJDYMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.24, ALogP 3.52, HBA 6, HBD 0, PSA 77.05, QED 0.65
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@H]1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: XVJPCAVZRFERNW-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.83, ALogP 3.17, HBA 5, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@@H]1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: XVJPCAVZRFERNW-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membranes
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.83, ALogP 3.17, HBA 5, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c(=O)n([C@H](C)C2CC2)n1
InChIKey: IINJXRVEBGFSMP-SSDOTTSWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.23, ALogP 4.57, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): COc1ccc(Nc2nc(C)nn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: FTTHKELRMOFODV-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 369.35, ALogP 3.08, HBA 7, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: VAHUPXXWRCYHIY-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 383.37, ALogP 3.47, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): COC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIKey: WCBRMLZBDAHZFP-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.28, ALogP 3.6, HBA 7, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): COC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: IRCQMVXFHDBQES-ZDUSSCGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.26, ALogP 4.2, HBA 7, HBD 1, PSA 78.27, QED 0.67
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3Cc4cc5ccccc5n4[C@]3(C)CC[C@@H]12
InChIKey: NEPLKJAINOWIJL-IZZOUOQSSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.49, ALogP 5.33, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)c2[nH]ncc2[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: TYZNGDLYLRYJCS-UONOGXRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.86, ALogP 3.18, HBA 4, HBD 1, PSA 83.13, QED 0.9
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(=O)[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: TYZNGDLYLRYJCS-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.86, ALogP 3.18, HBA 4, HBD 1, PSA 83.13, QED 0.9
Compound (SMILES): CC(C)[C@@H]1c2cn[nH]c2C(=O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NEUBWALUOOQMFO-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 3999 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.83, ALogP 2.65, HBA 4, HBD 1, PSA 83.13, QED 0.92
Compound (SMILES): COc1ccc(C(C)C)cc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DNOKLXCRZPAPJH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 4.03, HBA 7, HBD 2, PSA 105.17, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIKey: UFKFLDDRYBWLPH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: VCKIKUWRRCAZBI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCN(C5CC5)CC4)cc3)CC2)cc1
InChIKey: HMVRHAWMVBUIKM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 514.65, ALogP 2.3, HBA 8, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): CCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12)CC1CCC1
InChIKey: CXVCSBLKJVSRPW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.95, ALogP 6.34, HBA 4, HBD 0, PSA 25.47, QED 0.44
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC4CC4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: FWNTVSUCRXZVKU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.92, ALogP 6.89, HBA 4, HBD 0, PSA 25.47, QED 0.33
Compound (SMILES): CCN(CCC1CC1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: HSWIUNPYQLVZTJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.95, ALogP 6.34, HBA 4, HBD 0, PSA 25.47, QED 0.42
Compound (SMILES): CCCN(CCC1CC1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: JFQNIRPUCHLHAK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.98, ALogP 6.73, HBA 4, HBD 0, PSA 25.47, QED 0.37
Compound (SMILES): Clc1ccc(N2C[C@@H]3C[C@H]2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): Clc1ccc(N2C[C@H]3C[C@@H]2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-RNFRBKRXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1
InChIKey: WKMLUGOFDWMYKZ-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 224.69, ALogP 1.02, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CCCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: IDKVKNVGEAMACJ-DCWQJPKNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.58, ALogP 5.67, HBA 3, HBD 2, PSA 41.49, QED 0.43
Compound (SMILES): CC(C)C(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: IICXUBMRVLNRHY-DCWQJPKNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.58, ALogP 5.53, HBA 3, HBD 2, PSA 41.49, QED 0.47
Compound (SMILES): CCCCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1
InChIKey: NLMPOLGGLBGXKT-AVJYQCBHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.61, ALogP 6.06, HBA 3, HBD 2, PSA 41.49, QED 0.37
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1)C(C)(C)C
InChIKey: XHYUQWCPKNBQON-DCWQJPKNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.61, ALogP 5.92, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): C#CCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: FDHAZNUNMUTAKC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.4, ALogP 3.78, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCCCc1nc2c(NO)nc3ccccc3c2n1Cc1ccccc1
InChIKey: XPRUEADMUIYAMQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.43, ALogP 4.78, HBA 5, HBD 2, PSA 62.97, QED 0.49
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@]21O
InChIKey: XPRKYCPOASGVCM-TWKWOARYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 329.4, ALogP 1.6, HBA 5, HBD 2, PSA 70, QED 0.88
Compound (SMILES): O=C1CC[C@@]23OCCN(CC4CC4)[C@@H]2Cc2ccc(O)c4c2[C@H]3[C@H]1O4
InChIKey: CWIDPMIXWFCKMC-DJABAAGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 341.41, ALogP 2.01, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): CN1CCO[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc(c5[C@@H]42)C[C@@H]13
InChIKey: OJFSPPAOLNIANA-NQZOLGFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.34, ALogP 1.23, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): O=C1CC[C@]23OCCN4CC[C@@]25c2c(ccc(O)c2O[C@@H]15)C[C@@H]43
InChIKey: WHHABWIVYGQQPU-XFKAJCMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig forebrain by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.35, ALogP 1.15, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c(-c3c(C)nn(C)c3C)[nH]c3ccc(OC)cc13)O2
InChIKey: NVVYGAOHSAGFRS-WSDLNYQXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.52, ALogP 4.56, HBA 6, HBD 3, PSA 110.27, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)cc2)Cc2ccccn2)cc1
InChIKey: MDPYEUFAVOXCJE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 431.48, ALogP 2.52, HBA 7, HBD 1, PSA 128.52, QED 0.48
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)cc2)Cc2ccccn2)cc1
InChIKey: FWFVZXNFBPSPRI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.52, ALogP 3.05, HBA 7, HBD 1, PSA 113.96, QED 0.42
Compound (SMILES): COc1ccc(CN(Cc2ccc(-c3nnn[nH]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: FBAYADNKOSZSNU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.95, ALogP 3.92, HBA 6, HBD 1, PSA 101.07, QED 0.42
Compound (SMILES): COc1cccc(CN(Cc2ccc(-c3nnn[nH]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: GXYNUXVPMVQMNM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 469.95, ALogP 3.92, HBA 6, HBD 1, PSA 101.07, QED 0.42
Compound (SMILES): O=C(NCC1CCCN1)c1ccccc1-c1nc(Cl)cs1
InChIKey: SRJQVRFULWVVSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 2.95, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NC1CCNC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: FZIPWPAXUITAHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.81, ALogP 2.56, HBA 4, HBD 2, PSA 54.02, QED 0.92
Compound (SMILES): O=C(NCC1CCCNC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: SRPMZYHBGJGRFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.86, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(NC1CCNCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: QHHODKKFJBFHSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 2.95, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NC1CCCNC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: WBFAGTHQYOBKPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 2.95, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NCC1CNCCO1)c1ccccc1-c1nc(Cl)cs1
InChIKey: BBLHZQWGGTWBBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.83, ALogP 2.18, HBA 5, HBD 2, PSA 63.25, QED 0.9
Compound (SMILES): COC[C@@H](C1CC1)n1nc(C)nc(Nc2ccc(OC)nc2C(F)(F)F)c1=O
InChIKey: YFXUIKYIQHGCCE-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.37, ALogP 2.71, HBA 8, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn([C@@H](COC)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: GSYNZWTVBQJHPU-ZDUSSCGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.4, ALogP 3.1, HBA 8, HBD 1, PSA 91.16, QED 0.71
Compound (SMILES): COC[C@@H](C1CC1)n1nc(C)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: KYXNOTCRRUXNGE-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 395.41, ALogP 2.9, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): COc1cc(Cl)c(Nc2nc(C)nn([C@@H](C)C3CC3)c2=O)c(Cl)c1
InChIKey: FHRBLGNXGIAMBR-QMMMGPOBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 369.25, ALogP 3.98, HBA 6, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): Cc1nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c(=O)n([C@@H](C)C2CC2)n1
InChIKey: IINJXRVEBGFSMP-ZETCQYMHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 405.23, ALogP 4.57, HBA 6, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3O2)ccc(O)c1O
InChIKey: MVHAAGZZSATGDD-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human recombinant full length ERbeta
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 326.39, ALogP 4.38, HBA 4, HBD 3, PSA 69.92, QED 0.58
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LZYWSNBLTBFPDC-NVXWUHKLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 368.82, ALogP 3.73, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: MUKIEMZDXOXEOK-NVXWUHKLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.37, ALogP 3.22, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: COVRGMXLINYFFZ-CHWSQXEVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.85, ALogP 3.8, HBA 3, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)c(F)cc2[nH]1
InChIKey: AMVNYDVJRLXRQL-CXAGYDPISA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.81, ALogP 3.87, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): CCC1c2cn[nH]c2C(=O)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: INJZOGFTQYTLTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.36, ALogP 2.77, HBA 4, HBD 1, PSA 83.13, QED 0.9
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C2CC2)c2cn[nH]c21
InChIKey: GGLJIWWAQROXNZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.37, ALogP 2.77, HBA 4, HBD 1, PSA 83.13, QED 0.88
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C(C(F)(F)F)c2cn[nH]c21
InChIKey: NUEKVEDFVHGFEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.3, ALogP 2.92, HBA 4, HBD 1, PSA 83.13, QED 0.77
Compound (SMILES): CC1C(=O)c2[nH]ncc2C(C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MXCHFWLKPVDOPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 5106 nM (pChEMBL 5.289999961853027)
Descriptors: MW 373.36, ALogP 2.77, HBA 4, HBD 1, PSA 83.13, QED 0.88
Compound (SMILES): CC1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OFWZIXOHGWMONG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 399.39, ALogP 3.16, HBA 4, HBD 1, PSA 83.13, QED 0.86
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIKey: WXNWNNKHEJMQOM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 430.55, ALogP 2.58, HBA 6, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): C=CCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: ZUERCGBCDFBAQX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 465.57, ALogP 1.38, HBA 7, HBD 2, PSA 116.25, QED 0.35
Compound (SMILES): C#CCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: KURIXYQCCHLXJD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 463.56, ALogP 0.82, HBA 7, HBD 2, PSA 116.25, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)CC1
InChIKey: YOEUGEBWOYBNPP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 554.71, ALogP 2.84, HBA 7, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC4CC4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: QBYNQYINMMMSLW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.95, ALogP 7.28, HBA 4, HBD 0, PSA 25.47, QED 0.29
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC(F)(F)F)Cc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: JPEHKWDFZMBFDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 542.96, ALogP 7.68, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC(F)(F)F)Cc4cccc(F)c4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: SXINPVDRPOZYLD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 560.95, ALogP 7.82, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC(F)(F)F)Cc4ccc(F)cc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: BUQUCECJSJBYFY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 560.95, ALogP 7.82, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1
InChIKey: WKMLUGOFDWMYKZ-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 224.69, ALogP 1.02, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1.[I-]
InChIKey: BDQRCADDNGPCNL-OZZZDHQUSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 239.73, ALogP 1.17, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(N3C[C@@H]4C[C@H]3CN4)nn2)cc1
InChIKey: UNNFMHIMJIHAMM-STQMWFEESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 252.32, ALogP 1.69, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1.[I-]
InChIKey: FHDXZGSLWZLETO-YYLIZZNMSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.38, ALogP 2.18, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-ZIAGYGMSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): C[N+]1(C)C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1.[I-]
InChIKey: FHDXZGSLWZLETO-CTHHTMFSSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 281.38, ALogP 2.18, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1)C1CC1
InChIKey: GNOTVFACNIFDMT-DCWQJPKNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.57, ALogP 5.28, HBA 3, HBD 2, PSA 41.49, QED 0.48
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1)C1CCC1
InChIKey: HWIDACPLMPKIBW-AVJYQCBHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.59, ALogP 5.67, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1)C1CCCC1
InChIKey: UOGMGOVUGLOIKR-QXPUDEPPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.62, ALogP 6.06, HBA 3, HBD 2, PSA 41.49, QED 0.41
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1)C1CCCCC1
InChIKey: ARXWWLXUEVSQKA-FICMROCWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.65, ALogP 6.45, HBA 3, HBD 2, PSA 41.49, QED 0.38
Compound (SMILES): CCCCc1nc2c(NN)nc3ccccc3c2n1Cc1ccccc1
InChIKey: ZLLPJLVKKQZGCQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.45, ALogP 4.26, HBA 5, HBD 2, PSA 68.76, QED 0.4
Compound (SMILES): CCNCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: HARTYGYDCMSSHZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.42, ALogP 3.32, HBA 5, HBD 2, PSA 68.76, QED 0.59
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: GITVQUOQRHRGQQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.42, ALogP 3.28, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1
InChIKey: GQKMWAFJWXSCNB-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 534.58, ALogP 5.85, HBA 7, HBD 3, PSA 123.16, QED 0.24
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c(-c3c(C)nn(C)c3C)[nH]c3c(F)cc(OC)cc13)O2
InChIKey: QVKXSOFEMBBXIZ-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.51, ALogP 4.7, HBA 6, HBD 3, PSA 110.27, QED 0.36
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1
InChIKey: JWALCFOAEPZSCR-DHRITJCHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.57, ALogP 5.99, HBA 7, HBD 3, PSA 123.16, QED 0.23
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIKey: OPSZTODLQOKVPE-ZCTHSVRISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 646.7, ALogP 5.93, HBA 8, HBD 3, PSA 139.81, QED 0.19
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIKey: CCUOOSWBLWZDMN-UZWMFBFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 659.75, ALogP 5.84, HBA 8, HBD 3, PSA 133.82, QED 0.2
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: XYPJLNXIABOGTO-UZWMFBFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 661.76, ALogP 6.09, HBA 8, HBD 3, PSA 133.82, QED 0.16
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIKey: NPQPJCWZDJSQHJ-UXHLAJHPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 664.69, ALogP 6.07, HBA 8, HBD 3, PSA 139.81, QED 0.19
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: YKPMNBJYASHWAN-ZCTHSVRISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 679.75, ALogP 6.23, HBA 8, HBD 3, PSA 133.82, QED 0.16
Compound (SMILES): COc1ccc2[nH]cc(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIKey: BIAXGJMYDHOWPN-RWPZCVJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 551.6, ALogP 4.82, HBA 6, HBD 3, PSA 116, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1ccc(-c2nnn[nH]2)cc1
InChIKey: MIGNCMAAGOZVFS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.92, ALogP 4.05, HBA 5, HBD 1, PSA 91.84, QED 0.45