lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2cc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIKey: VOQXWCFJBYADIQ-LEWJYISDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 459.42, ALogP 3.39, HBA 6, HBD 3, PSA 108.91, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)c1ccccc1F
InChIKey: OVEKVWJGWABLNU-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: VGDPWNMLZDLIAA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.37, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccncc2)cs1
InChIKey: IPVKLYGTZYLMKE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: RYIKPYSTRRTFAE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: WHHHWMFTWJQWLQ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: HSTLVYMXHNIYGO-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: GOPDRFODUBCWMB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1O)Nc1nc(-c2ccncc2)cs1
InChIKey: WBWCAXAHOIVEKO-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.37, ALogP 3.09, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(Cc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ZUXCSMLYGMFCSP-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.37, ALogP 3.09, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: BNPOCVCFFSPSCI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.37, ALogP 3.09, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccncc2)cs1
InChIKey: HWFJCFYNMPILCW-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.38, ALogP 3.12, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C(Cc1ccc2c(c1Cl)OCO2)Nc1nc(-c2ccncc2)cs1
InChIKey: IZBXLPNFYAKSMH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.82, ALogP 3.77, HBA 6, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): Nc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: MCURVWPLUOODGC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.38, ALogP 2.97, HBA 5, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BHSOLLYTCBMHEW-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 388.47, ALogP 2.76, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): COc1cccc(C2CCCN(c3nc(-c4ccncc4)cs3)C2=O)c1
InChIKey: ULFBOWKRIWQPTO-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.46, ALogP 4.12, HBA 5, HBD 0, PSA 55.32, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)Nc2csc(-c3ccncc3)n2)c1
InChIKey: CTUCJQRFUYYKBD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cnc(-c3ccncc3)s2)c1
InChIKey: VPXODNSZPGOPSV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccncc3)cs2)c1
InChIKey: PRIKHRTWFXDNDC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2csc(-c3ccncc3)c2)c1
InChIKey: QHLWDGZOECULAD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-c3ccncc3)s2)c1
InChIKey: AUODSZCXUQUNSJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncc3)ns2)c1
InChIKey: FRGKMOOHXXLJSE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(-c3ccncc3)s2)c1
InChIKey: RXRXIWOJWUYULB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncn3)cs2)c1
InChIKey: NBSARUOSCYNPMP-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccncn3)cs2)c1
InChIKey: HKOLLRSMOQGSSA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(C)c3)cs2)c1
InChIKey: CXDDGXVAUWXVAV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1
InChIKey: HIGGJLMBFDDVKA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.41, ALogP 2.98, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CNc1cc(-c2csc(NC(=O)Cc3cccc(OC)c3)n2)ccn1
InChIKey: LMRBHLOXIRMINE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.44, ALogP 3.44, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(N(C)C)c3)cs2)c1
InChIKey: RDGXFPSQNSIWHF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 368.46, ALogP 3.46, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(OC)c3)cs2)c1
InChIKey: KVTIRZWDMYIMRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 355.42, ALogP 3.4, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(F)c3)cs2)c1
InChIKey: BUGVUVMZGNNHCL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.38, ALogP 3.53, HBA 5, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: VFDUENSNKFWMNI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.84, ALogP 4.05, HBA 5, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: ZTXPZKBYVPEULR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.4, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: IVWXFGRLNHCKNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.48, ALogP 3.5, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: IEYJDPAUIUNGSF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 358.85, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: XOVHPPILLSHRPS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.93, ALogP 4.02, HBA 5, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1
InChIKey: MPZKHCPHRLXFAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1
InChIKey: CWFBWCJRVBRKPQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.5, ALogP 2.95, HBA 6, HBD 3, PSA 114.18, QED 0.59
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KDFUJHCXPUSQRP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.83, ALogP 6.49, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1CC(c2c(Cl)cc(N3CCOCC3)cc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KEFUAUUPHHJDIM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.83, ALogP 6.49, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCN(C4CC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: VEGWXSCWSIDWLY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 523.91, ALogP 6.94, HBA 5, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KSOBRLFTYCYMBG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 539.91, ALogP 6.18, HBA 6, HBD 1, PSA 53.01, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(Cl)c(C3CC(=O)C(Sc4ccccc4Cl)=C(O)C3)c2Cl)CC1
InChIKey: JYJFPSZYWNDGEC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.89, ALogP 6.32, HBA 5, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCNCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: NKWXHEPWPSDKOW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 483.85, ALogP 6.06, HBA 5, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): O=C1CC(c2c(Cl)ccc(NC3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: CJPAFXZVJQAZMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.86, ALogP 7.25, HBA 5, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl
InChIKey: WFMYWBXRYDWOCB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.81, ALogP 7.44, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: UYUVKPZATFLTAW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.82, ALogP 8.32, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: BPYHOWMZRJZIPD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.27, ALogP 8.98, HBA 3, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3cccnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: URTADYLNLWUDBD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 476.81, ALogP 7.72, HBA 4, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccncc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: XEFPKRXLMCDSCK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.81, ALogP 7.72, HBA 4, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: DDNZZRVXNUQUOD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.8, ALogP 7.11, HBA 5, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1cc(O)ccc1Cl
InChIKey: ZQLWKGJFVVDOLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.73, ALogP 6.36, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: CUDLCWHGJWWSGU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.75, ALogP 6.66, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Nc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: DVQZTVKKNWAQGE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.74, ALogP 6.24, HBA 4, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CNc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: COFHAXASESWCBV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.77, ALogP 6.7, HBA 4, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: GLICEFKSRXBJDE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 457.76, ALogP 6.28, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CNC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: QHYSMIOOUKHFGX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.81, ALogP 5.94, HBA 4, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CN(C)C(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: FAFPCYQBFVPRTH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.29, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)NCCO
InChIKey: SDMUSQNNWVJMQO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.83, ALogP 5.31, HBA 5, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): COC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: MRLDVGFLKVBCJZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.79, ALogP 6.37, HBA 5, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: NPCMYHUPTHBMBY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.82, ALogP 6.76, HBA 5, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: HMDBGQHVYZGXMR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.84, ALogP 7.15, HBA 5, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIKey: SGKXXAIIXVXKBG-VTBWFHPJSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 561.91, ALogP 8.5, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIKey: SGKXXAIIXVXKBG-UCFFOFKASA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 561.91, ALogP 8.5, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl
InChIKey: KKKOWTODHYRNJG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.81, ALogP 7.15, HBA 5, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: CPBKQXAPPGSTPJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 487.83, ALogP 7.45, HBA 5, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl
InChIKey: GAYOEAJVMXXBEM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.37, ALogP 6.37, HBA 6, HBD 2, PSA 90.55, QED 0.53
Compound (SMILES): COc1ccc(C#N)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: ZKXSUNDQARDEBL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.4, ALogP 6.67, HBA 6, HBD 1, PSA 79.55, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccncc4)c3Cl)CC2=O)c1
InChIKey: SDPULAMZTQKNHS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.84, ALogP 7.73, HBA 5, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1
InChIKey: DUJYBFXNJOYEHL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDH-B (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.91, ALogP 8.43, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1
InChIKey: OYQCIDDMXPYLFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.89, ALogP 7.25, HBA 6, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCSCC1
InChIKey: GCLBDUBKVIKULL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.7, ALogP 6.39, HBA 5, HBD 1, PSA 36.36, QED 0.61
Compound (SMILES): CN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1
InChIKey: QHKZOAMCTFXZHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 6237 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.54, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.83
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: UKCGWHJHNMHHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 416.63, ALogP 5.68, HBA 5, HBD 1, PSA 45.59, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2csc(C3(N)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIKey: JYLAYFCWPZLYBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.58, ALogP 5.08, HBA 5, HBD 2, PSA 68.37, QED 0.75
Compound (SMILES): CNC1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: WOZSIILXBCCBNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.6, ALogP 5.34, HBA 5, HBD 2, PSA 54.38, QED 0.73
Compound (SMILES): CCN(CC)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: GXWDJBMYGJCJFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.69, ALogP 6.46, HBA 5, HBD 1, PSA 45.59, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2csc(C3(N4CCCCC4)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIKey: COLTZBDSWGVCQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.7, ALogP 6.6, HBA 5, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(-c2csc(C3(N4CCOCC4)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIKey: ZIDOOIFRIVVMGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 458.67, ALogP 5.45, HBA 6, HBD 1, PSA 54.82, QED 0.66
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)co2)CCOCC1
InChIKey: ITIQMZFXZMFWED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 400.56, ALogP 5.21, HBA 5, HBD 1, PSA 58.73, QED 0.77
Compound (SMILES): CN(C)C1(c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cs2)CCOCC1
InChIKey: DRQYEPLMFLHJIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell membrane by competitive displacement assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.63, ALogP 5.97, HBA 4, HBD 0, PSA 25.36, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIKey: FHIJMQWMMZEFBL-OPSYHMPNSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDH5 using pyruvate as substrate and NADH as cofactor measured after 15 mins by fluorescence assay
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 754.69, ALogP -1.42, HBA 19, HBD 8, PSA 279.05, QED 0.08
Compound (SMILES): CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: ZOBIUMDGKNIQPA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.46, ALogP 3.86, HBA 5, HBD 0, PSA 40.16, QED 0.8
Compound (SMILES): CCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: MSTIFULQDPSJMJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: ZHQLARXYURPMMU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.57
Compound (SMILES): CCCCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DAWZZTZUXCTVBT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COc1cc2c(cc1OCCF)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: CTJRXEBAFHPXDV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.45, ALogP 3.81, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC(C)C)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: UWLLSYNTUNFXOD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.49, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: GZUJZPFSOCBKTR-IBYPIGCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): CCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: YLYKMPWESPGEQV-FUBQLUNQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.54, ALogP 5.03, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CCCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: MWXMHVJMFNQKBH-FZCLLLDFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: RITKXTKLSSVWHN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.5, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC1CCCCC1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: OKSWJDGFCIJRHS-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.55, ALogP 5.18, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: NMOKSIWTONGRSL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.47, ALogP 4.03, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: VPTMHCAFEUMSIV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in HEKT cell membranes by radioligand binding assay
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): COc1cc2c(cc1OCc1ccc(Br)cc1)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIKey: UXLPSYHSQXWFAK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FAIFPAVCTHZTPJ-JTIXJMNMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FAIFPAVCTHZTPJ-CSHHCLTFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 743.87, ALogP -0.69, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: IBJHGVXJAHTFBW-GCXHJFECSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 743.87, ALogP -0.68, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-LUKCZKMGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-FXSYQQGGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OCKLFRUBQIHCJQ-SYJCBOMESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OCKLFRUBQIHCJQ-NKVOBILMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.93, ALogP 0.19, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: SSWRRPCXMMBROH-SVDDKCDESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 757.9, ALogP -0.34, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: SSWRRPCXMMBROH-NWMSTRDFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 757.9, ALogP -0.34, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AVNDVFCGYOONJV-XDIGFQIYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07