lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WOIJFHMCPKYSNJ-UGMRNKNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of endomorphin-2 binding to rat brain mu opioid receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 627.79, ALogP 2.49, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of endomorphin-2 binding to rat brain mu opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(OC)c(OC(C)C)c2)cc1
InChIKey: FRPPSXADPFEOEI-NDEPHWFRSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 514.67, ALogP 6.42, HBA 4, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): O=C1NC(=S)NC(=O)C1(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCN(CCO)CC1
InChIKey: URXHOHGQEBFJOX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 519.42, ALogP 1.58, HBA 7, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: PIDRHOSHBSZGGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.24, ALogP 1.9, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2[nH]cnc3ncnc2-3)cc1OC
InChIKey: DMAQSRQCYMMUOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.28, ALogP 2.07, HBA 6, HBD 2, PSA 84.95, QED 0.76
Compound (SMILES): CCC(CC)COc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: XPHPCVACEUTRMZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.13, ALogP 5.04, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIKey: UQABRPIJAIHKQN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.14, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: BUVGQEXSQXRZQG-LBQSHGEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 2007.22
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(F)c(F)cc3s2)c2ccccc21
InChIKey: IZFXTCQBFZQKFW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.37, ALogP 4.2, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(N3CCOCC3)ccc21
InChIKey: HHQZYRNRGYRKKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.47, ALogP 4.18, HBA 6, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-RUZDIDTESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](N)c3ccccc3)c2=O)c1F
InChIKey: JZIURJIEJBKSKI-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 531.48, ALogP 4.73, HBA 6, HBD 1, PSA 79.25, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3cncnc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: MHPITXQIMCKXAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 515.44, ALogP 5.06, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCCN2CCCCC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: VKDYLTPIHXKULL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 4219 nM (pChEMBL 5.380000114440918)
Descriptors: MW 451.39, ALogP 4.84, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C3CCOCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: KGSVUDYRNDYYMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 521.49, ALogP 5.24, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NC2CCN(CC(=O)N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: DHDMHUQPQCPSEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 2574 nM (pChEMBL 5.590000152587891)
Descriptors: MW 534.48, ALogP 4.44, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(CCN2C[C@H]3C[C@H]3C2C)c2ccccc2)c1
InChIKey: RMIOCWSMLOFBIC-YVWADPGTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 6.44, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: FFOFJMKSEMVOQQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.39, ALogP 3.76, HBA 6, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)c1ccccc1
InChIKey: DPRAGYLHLFDPCX-LAMIVESZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 613.76, ALogP 2.37, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KSVLXWHLBMOFAO-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: KHAJTASUXODXRA-IBHPWDLASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 701.83, ALogP -0.42, HBA 8, HBD 9, PSA 256.15, QED 0.07
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ATGLVPQZUMDCFN-SANMLTNESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.45, ALogP 6.93, HBA 2, HBD 1, PSA 49.41, QED 0.36
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(OC)c(Oc3ccccc3)c2)cc1
InChIKey: YQPWJNBDSORWJC-HKBQPEDESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.68, ALogP 7.43, HBA 4, HBD 1, PSA 67.87, QED 0.21
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCNCC2)C(=O)N1
InChIKey: QGNGZCPBWQOYKN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.3, ALogP 1.71, HBA 6, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)c(F)cc2F)CC1
InChIKey: AUQZROKGNYIFMG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.45, ALogP 2.94, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: DMCFVTPQXWWYQE-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.45, ALogP 4.43, HBA 6, HBD 2, PSA 90.25, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-VWLOTQADSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: LNTOCGWTOIGILZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.43, ALogP 4.51, HBA 4, HBD 0, PSA 59.72, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C3CCCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: LHUSVTGKUGHREB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 4327 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.51, ALogP 6.4, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: XJSNMJSEOIYAPE-MOSHPQCFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.2, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@H]3C2C)c2ccccc2)c1
InChIKey: UKYRHFCTPDJDMB-MLFFRYNPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.46, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FMFDRPKHXVALRT-AEVYOOLXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.44, ALogP 0.69, HBA 9, HBD 3, PSA 116.76, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccccc1
InChIKey: KZTYYGOKRVBIMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.28, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccnc(O)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: NMPHCWABBPGNJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 530.45, ALogP 5.37, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(O)Cn1c(-c2ccccc2)c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: NSCSREDUSXKQTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.46, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(-c3ccccc3)cc21
InChIKey: OTPMXLDHDYTZCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.46, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: KFNZXKNDQYZEAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 6515 nM (pChEMBL 5.190000057220459)
Descriptors: MW 505.49, ALogP 6.01, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIKey: FLDRISVQKHOVEE-VWLOTQADSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC([C@@H](N)Cc2ccc(O)cc2)N1
InChIKey: BJUGNOVJAQBUJC-PEYPPHMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 511.65, ALogP 0.5, HBA 7, HBD 5, PSA 150.78, QED 0.33
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-PCODVIEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC(C)C)c2)cc1
InChIKey: XJWQHSJZWNZRDP-PMERELPUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.67, ALogP 6.66, HBA 3, HBD 1, PSA 58.64, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](n2c(I)nc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LISJGDZYJZQIRM-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.24, ALogP 0.79, HBA 9, HBD 4, PSA 125.55, QED 0.33
Compound (SMILES): COc1ccc(C(O)(C(=O)OCC#CCN2CC3CC3C2)C2CCCC2)cc1
InChIKey: FVUJGTUMLXJKBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.49, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VNOCXMIMKFRDEN-OULDAANOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.49, ALogP 3.43, HBA 7, HBD 2, PSA 83.64, QED 0.52
Compound (SMILES): C=Cc1nc2c(Nc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LUFONISLOJXURL-XKLVTHTNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.38, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)cc(F)cc3s2)c2ccccc21
InChIKey: LBSWZVZSRDJJKZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.37, ALogP 4.2, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(Cl)cc21
InChIKey: ZDIUGIKYBAWLSY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: VBPKKVPBRLGSCR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 524.45, ALogP 5.45, HBA 5, HBD 0, PSA 65.8, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: IHTKSQOVIZSQLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.46, ALogP 4, HBA 5, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2ccccc2)C3)cc1
InChIKey: OEXOAONFGZUXSU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.5, ALogP 4.04, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C
InChIKey: VFUQRJKBLCJEIH-XLCOUGHXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.49, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.69
Compound (SMILES): CN1C2CCCC1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JBONEHVIUFEJGP-SOAGJPPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(=O)Oc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Br
InChIKey: AFXSBHYPZXEQNT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 621.36, ALogP 6.34, HBA 6, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2cc(Cl)ccc21
InChIKey: VMWNCFKCEYKJMC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.83, ALogP 5.6, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: QNIZBEIHYCQTEQ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.91, ALogP 5.24, HBA 5, HBD 1, PSA 70.02, QED 0.36
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: VIPZGFVAWMFKDS-QHCPKHFHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]iloprost binding to human prostanoid IP receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.52, ALogP 7.13, HBA 3, HBD 1, PSA 63.33, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]iloprost binding to human prostanoid IP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOYTVRLVUZTEBP-LRHLLKFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 659.79, ALogP 5.36, HBA 5, HBD 4, PSA 132.63, QED 0.11
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: PDWWLSBHJFKDFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 366.05, ALogP 4.02, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: DMILDBSUKKQQDG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.08, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1
InChIKey: BQEVMKGLERGRSZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.27, ALogP 2.21, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UOQMLQAYRLLNNH-QTQZEZTPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.46, ALogP 1.92, HBA 10, HBD 5, PSA 137.58, QED 0.31
Compound (SMILES): COc1cccc2c1CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-XMMPIXPASA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Cl)ccc21
InChIKey: WGSTWZUKTXSKQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: VOLAJFMZWKUZQP-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.93, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.41
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: HYFHKEYEUYHQDQ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.9, ALogP 4.36, HBA 5, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ASVJPCQXPWNHDI-XLCOUGHXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.47, ALogP 4.3, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3cc(C)nc(N)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: SEZYRXHDVWGWAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 544.48, ALogP 4.95, HBA 7, HBD 2, PSA 102.6, QED 0.39
Compound (SMILES): O=C(O)Cn1cc(C(=O)c2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: LAFPEARAJSRTIU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.34, ALogP 3.98, HBA 5, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): C[Si](C)(C)c1ccc(N2CCN(C3(c4ccc(Oc5ccc(Br)cc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: OCXZZMWHJAJWII-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 607.58
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-ZWDYZTTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LAJGZZDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](N=C(N)N)CN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: LJEYFXLNHZFXCI-ZHIRGERTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 727.83, ALogP -1.58, HBA 8, HBD 10, PSA 283.24, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](N=C(N)N)CN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: LJEYFXLNHZFXCI-WJCXGNHWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 727.83, ALogP -1.58, HBA 8, HBD 10, PSA 283.24, QED 0.07
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(OC3CCCCC3)ccn2)cc1
InChIKey: QRVANRQQVMCJEW-HKBQPEDESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 525.69, ALogP 6.73, HBA 4, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): COc1ccc(Oc2ccc(C3(N4CCN(CCO)CC4)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: OCQPVQCJWDXDLQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.48, ALogP 0.66, HBA 8, HBD 3, PSA 120.44, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: JOPIOMJDUNZNLC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 269.26, ALogP 1.83, HBA 6, HBD 2, PSA 92.79, QED 0.7
Compound (SMILES): CC(C)CCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: ODAODKMSZRASPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 394.1, ALogP 4.65, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCCCCCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: FVDRTJXVCUAOCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.13, ALogP 5.19, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Cc2ccccc2)c1)P(=O)(O)O
InChIKey: YHULOHQSMAHDCH-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.24, ALogP 2.33, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3ccsc3)C4)cc2)CC1
InChIKey: VRMFCSGALWSPQI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.57, ALogP 2.56, HBA 6, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: JZIURJIEJBKSKI-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 531.48, ALogP 4.73, HBA 6, HBD 1, PSA 79.25, QED 0.35
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Br)ccc21
InChIKey: NHJYISUWMXIZTK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.25, ALogP 5.11, HBA 4, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: OFLOSNNYZAXCDO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.27, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C3CCOCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: GQVLLJLAIFRJRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.46, ALogP 5, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): CC(C(=O)O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: VQIGXTICBHCZMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 390.39, ALogP 4.9, HBA 4, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: DOIPLWFMCRABRU-QGQKXLEHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 658.76, ALogP -0.18, HBA 7, HBD 7, PSA 221.34, QED 0.1
Compound (SMILES): C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZLADCKHHHMLAMG-YFYVCGBBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: DOIPLWFMCRABRU-WTEOMTDASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 658.76, ALogP -0.18, HBA 7, HBD 7, PSA 221.34, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)C(=O)N1
InChIKey: KLUMXQDRHKUFQH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.18, ALogP 2.69, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(I)cc3)CC2)C(=O)N1
InChIKey: IJXPNMMIIHZGBN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 661.29, ALogP 4.23, HBA 6, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KALWPXQBRCUQLH-UZYORVLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 633.75, ALogP 2.23, HBA 6, HBD 6, PSA 176.64, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KALWPXQBRCUQLH-PMUGGPHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 633.75, ALogP 2.23, HBA 6, HBD 6, PSA 176.64, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-QZLCNWOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-YTRKHUOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AFQIULRPBIPLLL-ZDHFQYEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 7205 nM (pChEMBL 5.139999866485596)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AFQIULRPBIPLLL-XYMQPAMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: ZUSSCGJVSNYDJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 591.56, ALogP 5.67, HBA 6, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NCC2CC(c3ccncc3)=NO2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: FWCAYHIZLIGARK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.38, ALogP 4.94, HBA 6, HBD 1, PSA 82.04, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: AHHUNHJRGPZSCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 4.45, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Cl)c21
InChIKey: NEFZRUQWIIKRDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: GRKSCYLPVRPFEA-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 541.58, ALogP 3.12, HBA 8, HBD 1, PSA 113.39, QED 0.37
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(=O)(=O)C(C)C)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: POABVPNODKFZMH-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.63, ALogP 3.89, HBA 8, HBD 1, PSA 113.39, QED 0.33
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(=O)(=O)CCO)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: RMRJRRBRDOXSEK-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 571.6, ALogP 2.48, HBA 9, HBD 2, PSA 133.62, QED 0.3
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2
InChIKey: XLHPOAMYVQMRPZ-VWLOTQADSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2c(I)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZUDAGLBFGLQLHQ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.28, ALogP 0.74, HBA 9, HBD 3, PSA 116.76, QED 0.36
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)ccn2)cc1
InChIKey: LZXKERFHGLQDRK-VWLOTQADSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.99, ALogP 5.67, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3C#N)cc2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: NXFWNWTZOXXZMI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 517.41, ALogP 7.41, HBA 4, HBD 1, PSA 71.35, QED 0.26
Compound (SMILES): Cc1c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc2n1CC(=O)O
InChIKey: XGGQPJUUZQBRKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3cnccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: XQQRSEDTRIFYKO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 515.44, ALogP 5.06, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCCCN2CCCCC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: FDWXFMBRFUBYTF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 465.42, ALogP 5.23, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(C(F)(F)F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: DRNQSEBYBCTSCP-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 578.01, ALogP 4.5, HBA 7, HBD 1, PSA 104.16, QED 0.35
Compound (SMILES): CCN(CC)C(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(OC)c(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: OFZAUYABIXXPNV-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.5, ALogP 3.64, HBA 5, HBD 3, PSA 132.27, QED 0.19
Compound (SMILES): CCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: WXHBNMDFFFIDJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 338, ALogP 3.24, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: FBTFPMRXJWAEPC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 530.45, ALogP 4.9, HBA 5, HBD 1, PSA 77.74, QED 0.31