lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cc(N)nc(C(C)(C)C)n2)CC1
InChIKey: HXHXJWQTDRSZKC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 249.36, ALogP 1.11, HBA 5, HBD 1, PSA 58.28, QED 0.81
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)cc(N)n2)CC1
InChIKey: QCGNMMYADUBMGC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 293.37, ALogP 1.95, HBA 5, HBD 1, PSA 69.18, QED 0.92
Compound (SMILES): CN1CCN(c2cc(N)nc(-c3ccc(C#N)cc3)c2)CC1
InChIKey: XYGPDAIHCYRTNU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.37, ALogP 1.95, HBA 5, HBD 1, PSA 69.18, QED 0.92
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC1(c3ccc(Cl)c(Cl)c3)CCN(Cc3ccco3)C1)CC2
InChIKey: JEFCMVCLMZSGMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 567.56, ALogP 5.94, HBA 5, HBD 1, PSA 51.96, QED 0.37
Compound (SMILES): O=C(c1ccco1)N1CCC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: USIXHIUTWLPMNO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 567.52, ALogP 5.19, HBA 5, HBD 1, PSA 69.03, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccccc2)C1
InChIKey: IUQZDMXIGQOETI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 498.63, ALogP 3.88, HBA 5, HBD 1, PSA 69.03, QED 0.56
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: KNGAOBKKLCKYNZ-OQBIKMBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 106.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 453.34, ALogP 4.05, HBA 5, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: AXBBOYIQSCUQRR-UFJWZKLXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.34, ALogP 4.05, HBA 5, HBD 2, PSA 65.96, QED 0.42
Compound (SMILES): Cc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: YSMYHFYQNPTSTR-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.52, ALogP 2.25, HBA 5, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): C[C@H](NC[C@H](O)COc1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12
InChIKey: SFAJKOIEAAFWCY-LPHOPBHVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.53, ALogP 3.3, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RCRMPBCTMFFYJH-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 409.46, ALogP 1.54, HBA 7, HBD 3, PSA 130.8, QED 0.29
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: KHLCOSGYTJPDNE-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.41, ALogP 3.67, HBA 5, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CCCCCCCCCCOc1cc(-c2cc(F)cc(F)c2)c[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: JONDYIHZOFRLBH-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.46, ALogP 4.49, HBA 4, HBD 3, PSA 131, QED 0.17
Compound (SMILES): CCCCCCCC[P+](C)(C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: NMFRBBAZKUTNDW-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.28, ALogP 2.67, HBA 3, HBD 3, PSA 117.89, QED 0.38
Compound (SMILES): CCCCCCCCCCNc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RVCWWBQTFKGLRM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.4, ALogP 2.58, HBA 4, HBD 4, PSA 133.8, QED 0.21
Compound (SMILES): CCCCCCC#Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: AGSIJQACQLIDMB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.3, ALogP 1.35, HBA 3, HBD 3, PSA 121.77, QED 0.27
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: JFGQRULHEDULON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.38, ALogP 3.03, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: MLJNEZGRUHNCDZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.83, ALogP 3.68, HBA 5, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: DCYZSPHKXACGQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.38, ALogP 2.93, HBA 7, HBD 2, PSA 114.91, QED 0.56
Compound (SMILES): COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)[nH]c(=O)c23)c1
InChIKey: IKLXSHDEPYGLRG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.39, ALogP 2.31, HBA 6, HBD 3, PSA 106.02, QED 0.68
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: XCUXAMZFZYDIPS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: KSZCLJVWTZYNHV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1
InChIKey: MFFUYEOGICAKCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.4, ALogP 1.7, HBA 4, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1
InChIKey: KTPOWDHTPBPVFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 2.87, HBA 5, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccn2)CC1
InChIKey: MKSXJRJUBVNORD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.48, ALogP 3.01, HBA 5, HBD 1, PSA 82.19, QED 0.52
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ncccn2)CC1
InChIKey: SFUJPZOVEJALDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.48, ALogP 2.27, HBA 6, HBD 1, PSA 95.08, QED 0.54
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCc2ccccc21
InChIKey: GPARFESYECHAGS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.33, ALogP 2.9, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): COc1cccc(CSC(C(=O)O)c2ccccc2)c1
InChIKey: DCWDBUYRVFMPPL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 288.37, ALogP 3.75, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: TWUJXLORHMDNAN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.4, ALogP 2.93, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CN(C)/C=C/C=C1C(=O)CCCC1=O
InChIKey: NTATWNGYBCNGDV-XBXARRHUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.25, ALogP 1.31, HBA 3, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): CC1CCN(c2cc(C(C)(C)C)nc(N)n2)CC1
InChIKey: AUYSMMGFRDWJKL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 248.37, ALogP 2.59, HBA 4, HBD 1, PSA 55.04, QED 0.83
Compound (SMILES): CN1CCC(c2cc(C(C)(C)C)nc(N)n2)CC1
InChIKey: ITSHNBQAFUWYQA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.37, ALogP 2.17, HBA 4, HBD 1, PSA 55.04, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
InChIKey: GXPQVRIHPFBPOG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 280.34, ALogP 1.01, HBA 6, HBD 2, PSA 90.86, QED 0.85
Compound (SMILES): CCN1CCN(c2cc(C(C)(C)C)nc(N)n2)CC1
InChIKey: GHFPIOBFRSDFOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 263.39, ALogP 1.5, HBA 5, HBD 1, PSA 58.28, QED 0.88
Compound (SMILES): CN(C)CCN1CCN(c2cc(C(C)(C)C)nc(N)n2)CC1
InChIKey: XYMFATABMKLTAE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.46, ALogP 1.04, HBA 6, HBD 1, PSA 61.52, QED 0.9
Compound (SMILES): CN(C)CCNc1cc(C(C)(C)C)nc(N)n1
InChIKey: RSDMQJWHMWOFOS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 237.35, ALogP 1.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): O=C(c1ccco1)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3C2CCCCC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: PKQUEUZCMXKNLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 587.59, ALogP 5.71, HBA 5, HBD 1, PSA 69.03, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCC(CCCN2CCC3(CC2)C(=O)NC(=O)N3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: PNJPLGNSXKMNDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 595.53, ALogP 5.74, HBA 5, HBD 1, PSA 86.1, QED 0.35
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4ccco4)C3)CC2)C1=O
InChIKey: WMULPHWGLXROBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 595.57, ALogP 5.92, HBA 5, HBD 0, PSA 60.24, QED 0.34
Compound (SMILES): O=C(c1ccco1)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: XNEIHDJRJHCBGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 581.54, ALogP 5.58, HBA 5, HBD 1, PSA 69.03, QED 0.39
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: HGSGHCYSIWGOHG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 593.6, ALogP 6.38, HBA 4, HBD 2, PSA 78.67, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FOGGPHRLZSNPQN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 605.61, ALogP 6.38, HBA 4, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): O=C1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: XSVMXTIGTBKCGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 605.61, ALogP 6.26, HBA 4, HBD 1, PSA 55.89, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OWURYQDBCNDEQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.59, ALogP 7.02, HBA 5, HBD 1, PSA 70.57, QED 0.34
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO.Cl
InChIKey: DJXBNIMDKDAPSR-UFJWZKLXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: LYBUFKRQIFLTMP-XUAPAYBYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human N-terminal GST/His6-tagged GSK3beta (M1 to T420 residues) expressed in baculovirus infected sf9 cells using RBER-IRStide as substrate by filter binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.38, ALogP 3.21, HBA 6, HBD 2, PSA 69.2, QED 0.4
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: YKWCPLVNXDFCGG-WCAYKKAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.68, ALogP 5.19, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: UIEGOKVPCRANSU-NASGHRROSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.69, ALogP 5.27, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: GNUFXZJKHUYVFB-HIABBIIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.69, ALogP 5.1, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CYNFCGYKMNBNLR-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 477.41, ALogP 2.64, HBA 6, HBD 3, PSA 99.1, QED 0.43
Compound (SMILES): CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: GTHAOZQJYKITBT-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.44, ALogP 4.06, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: NHYMWKHINJIWJL-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.47, ALogP 4.45, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CCCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: LFHWFPNRUHWUDR-FQEVSTJZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.49, ALogP 4.84, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O
InChIKey: PFKBXXKNHWTTCS-PHEQNACWSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 396.4, ALogP 5.09, HBA 2, HBD 4, PSA 115.06, QED 0.18
Compound (SMILES): CCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIKey: GGWWUDKWRXFYLP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.33, ALogP 1.45, HBA 4, HBD 3, PSA 131, QED 0.29
Compound (SMILES): CCCCCCCCCCOc1cccc(CC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: UVZZYYZMDZFLTM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 534.61, ALogP 7.55, HBA 3, HBD 4, PSA 124.29, QED 0.09
Compound (SMILES): CCCCCCCCC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O
InChIKey: XTRCZGGLPJAMGQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.43, ALogP 5.54, HBA 2, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PXTOBFKTYOPTQD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: YBAWMCIYEPWXPM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.37, ALogP 2.42, HBA 6, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: DJDBVVIJYBSLIT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.38, ALogP 3.17, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: KXGNSWHPVPEREO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.47, ALogP 2.41, HBA 6, HBD 1, PSA 95.08, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: LRMWAHYBYFRQHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.53, ALogP 1.62, HBA 5, HBD 1, PSA 103.44, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: MMEQSIXVTSGDJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.52, ALogP 1.76, HBA 5, HBD 1, PSA 103.44, QED 0.63
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: FROYKTFVHHSHFC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.52, ALogP 1.72, HBA 5, HBD 1, PSA 98.84, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)OCCc1ccccc1
InChIKey: MJQVZIANGRDJBT-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 252.31, ALogP 3.49, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O)C1Nc2ccccc2C2C=CCC12
InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 215.25, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CN(C)CCN(C)c1cc(C(C)(C)C)nc(N)n1
InChIKey: YWAFSFUZSSSZBS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 251.38, ALogP 1.35, HBA 5, HBD 1, PSA 58.28, QED 0.88
Compound (SMILES): CN(C)CCCN(C)c1cc(C(C)(C)C)nc(N)n1
InChIKey: HHUOEIIRDZFYGY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 265.4, ALogP 1.74, HBA 5, HBD 1, PSA 58.28, QED 0.88
Compound (SMILES): CN(C)CCOc1cc(C(C)(C)C)nc(N)n1
InChIKey: GGCFHMFNELHSJY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.34, ALogP 1.3, HBA 5, HBD 1, PSA 64.27, QED 0.86
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)ncn2)CC1
InChIKey: HQNKBIZGFWKMTE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 234.35, ALogP 1.53, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): CNc1nc(N2CCN(C)CC2)cc(C(C)(C)C)n1
InChIKey: DAZPCCGCHIXHEO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 263.39, ALogP 1.57, HBA 5, HBD 1, PSA 44.29, QED 0.88
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)nc(N(C)C)n2)CC1
InChIKey: SJEAYIVYINZZLB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 277.42, ALogP 1.59, HBA 5, HBD 0, PSA 35.5, QED 0.82
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)nc(Cl)n2)CC1
InChIKey: XRPRFJKGHBKCKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.79, ALogP 2.18, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccccc2)CC1
InChIKey: RVPAZHRBJKDRHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.7, ALogP 5.72, HBA 5, HBD 1, PSA 70.57, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccccc2)CC1
InChIKey: CIVXUIZMHXDXKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 532.73, ALogP 5.16, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): Cc1nc2ccccc2n1C1CC2COCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: YQHDCGHQUINOSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 548.73, ALogP 6.01, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccccc2)CC1
InChIKey: UWHMFSYTOPGDTM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 518.7, ALogP 4.77, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC1(c3ccc(Cl)c(Cl)c3)CN(S(=O)(=O)c3ccccc3)C1)CC2
InChIKey: TVSZCWAGXHBDIO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from human CCR5 expressed in CHO cells
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 613.61, ALogP 5.14, HBA 5, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: YLHQFGOOMKJFLP-JGLQYCRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NZCULBURCGAPSF-KTWGDNJDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: YLHQFGOOMKJFLP-VNUPIYKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: ZAAZVMJLSXMDHB-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.47, ALogP 4.31, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)CC2CCCCC2)cc1
InChIKey: FBLJAGQGQQBHGC-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 529.53, ALogP 5.23, HBA 5, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: WOHKJBQMRNLVHV-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.44, ALogP 4.06, HBA 5, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1
InChIKey: XQPLBOPPSBAOCM-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 523.48, ALogP 4.85, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: LCGMDYOONRPWIE-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.41, ALogP 1.13, HBA 5, HBD 4, PSA 167.94, QED 0.19
Compound (SMILES): CCCCOc1cccc(-c2ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c2)c1
InChIKey: WUTCKUGGBILMJS-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.32, ALogP 1.87, HBA 4, HBD 3, PSA 131, QED 0.32
Compound (SMILES): CCCCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: MQXBHLXYQURAFW-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.44, ALogP 3.32, HBA 4, HBD 3, PSA 131, QED 0.2
Compound (SMILES): O=S(=O)(Nc1n[nH]cc1Br)c1cccc2nsnc12
InChIKey: RAILRDRYXUVTKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.22, ALogP 1.98, HBA 6, HBD 2, PSA 100.63, QED 0.74
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIKey: PGMRWJOSCVZPRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 423.63, ALogP 4.63, HBA 4, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: UXTPPELPUVQBLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.51, ALogP 1.86, HBA 5, HBD 1, PSA 98.84, QED 0.62
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccc2)CC1
InChIKey: AOCZAFOHUHAOQE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.5, ALogP 3.48, HBA 4, HBD 1, PSA 69.3, QED 0.54
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccc2)CC1
InChIKey: TZJJVQXVQDGNPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.49, ALogP 3.62, HBA 4, HBD 1, PSA 69.3, QED 0.52
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: KZPOSGMSPGCEQZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.51, ALogP 3.11, HBA 4, HBD 1, PSA 86.37, QED 0.52
Compound (SMILES): COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: SUSRORUBZHMPCO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.13, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)nc(O)n2)CC1
InChIKey: HYOJOLVJNZFEQY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 250.35, ALogP 1.23, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): COc1nc(N2CCN(C)CC2)cc(C(C)(C)C)n1
InChIKey: IQEBZALLHQOKLO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 264.37, ALogP 1.53, HBA 5, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): CN1CCN(c2ccnc(N)n2)CC1
InChIKey: XEKHYAPKOUIALX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 193.25, ALogP -0.19, HBA 5, HBD 1, PSA 58.28, QED 0.67
Compound (SMILES): Cc1cnc(N)nc1N1CCN(C)CC1
InChIKey: AOQGVDIPBIEREW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 207.28, ALogP 0.12, HBA 5, HBD 1, PSA 58.28, QED 0.71
Compound (SMILES): COc1cnc(N)nc1N1CCN(C)CC1
InChIKey: OREAPUYRKBJJQP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 223.28, ALogP -0.18, HBA 6, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CN1CCN(c2nc(N)ncc2N)CC1
InChIKey: KFRYEDDESLZUQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 208.27, ALogP -0.61, HBA 6, HBD 2, PSA 84.3, QED 0.64
Compound (SMILES): CN1CCN(c2nc(N)ncc2-c2ccccc2)CC1
InChIKey: HVZLDGBYVPMNEA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: YUSOSBOKYGGFKB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 207.28, ALogP 0.12, HBA 5, HBD 1, PSA 58.28, QED 0.71
Compound (SMILES): CSc1ccc(-c2cn(C)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIKey: HKMXKYIDIHEDMF-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 404.49, ALogP 3.97, HBA 5, HBD 1, PSA 70.71, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)n1
InChIKey: SPPYGIZTMGWBEL-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.52, ALogP 3.18, HBA 6, HBD 1, PSA 104.85, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)cc1
InChIKey: MUIUCPDRGPTQJY-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 448.5, ALogP 3.17, HBA 5, HBD 2, PSA 115.71, QED 0.73
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-RTBURBONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-MOPGFXCFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1
InChIKey: FBLWRLZXMWQVMJ-YLJYHZDGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: DSZAPUPSEUYRJU-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: XDMUHNCCYHIUIM-HSZRJFAPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59