lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: VXOIRRPDOYHHNF-ZWANYAMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 528.69, ALogP 5.05, HBA 4, HBD 3, PSA 89.87, QED 0.32
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccn1C
InChIKey: AZDLSQYZJKUEPP-ZCNNSNEGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 496.62, ALogP 0.17, HBA 7, HBD 5, PSA 158.23, QED 0.12
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IMQAHVFRRYLBIP-BIPWTBDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.71, ALogP 5.39, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KTGGOPHGOVXURE-DKZPSNSASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BNTCUBVESQBBRF-FGWBKXFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: WZHXVKWOVBWNIB-RHDGDCLCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human NPY Y4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.64, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GIPDHXNINYPYMG-YHCKDDSDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 590.76, ALogP 6.33, HBA 4, HBD 3, PSA 89.87, QED 0.19
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)NC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCSSCCC(=O)NCCCCCCN(CCc2c[nH]c3ccccc23)Cc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LFBXOZCBTKPDGX-LKUDQCMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of flag tagged HDAC6 in HEK293 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1097.45
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SRDVMFLKEOZHGC-BIPWTBDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.67, ALogP 4.66, HBA 4, HBD 3, PSA 89.87, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-KGQOEIRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: OWXPWWRBBBGOLO-UITAMQMPSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-MBEBEXRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMXKGIPQCLKWKR-MWYIXNDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.11, ALogP 5.76, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QIDWLHXLGKPNAX-WLKPAHIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 590.76, ALogP 6.77, HBA 4, HBD 2, PSA 81.08, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H](CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: QNBNBZCNHHZCFZ-ZWKOTPCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.52, ALogP 0.93, HBA 4, HBD 5, PSA 120.26, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: WOLHGVQMGPTOEN-FCHUYYIVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 656.77, ALogP -0.33, HBA 9, HBD 9, PSA 271.27, QED 0.03
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: LZTKVXLGNNGLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.29, ALogP 4.18, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: FPMPOFBEYSSYDQ-AUVZEZIHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor measured after 2 hrs by liquid scintillation counting method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.53, ALogP 5.65, HBA 3, HBD 1, PSA 47.56, QED 0.29
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HLAFXCFCWUNESK-VYVPPWFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.69, ALogP 5.15, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LCVBLFZMVRHDCP-OMLWRBBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 514.67, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)Cc1ccc(F)cc1)C(=O)N1CCCCC1
InChIKey: KMLBTGNKLNCZLC-SJORKVTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.51, ALogP 0.46, HBA 4, HBD 5, PSA 137.33, QED 0.23
Compound (SMILES): C[C@H]1CN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LZPSGESQYZAVOM-LAJKQIPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.64, ALogP 5.11, HBA 4, HBD 2, PSA 81.08, QED 0.43
Compound (SMILES): CC(C)CN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGOUNVLJIMXXBH-ALYLKEMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.65, ALogP 4.56, HBA 4, HBD 2, PSA 81.08, QED 0.52
Compound (SMILES): C[C@H]1CN(CCC(=O)N(CC2CC2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UQARLGBGMHPDGU-YRKLHJTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 478.63, ALogP 4.32, HBA 4, HBD 2, PSA 81.08, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FWXWLUZMESYEFC-RTBURBONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.49, ALogP 1.69, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: LOVLZFNOBDCBGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.2, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YJYUIXQWAGWQFA-FPDDQMOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.57, ALogP 3.58, HBA 4, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](CC1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: TYNNJUAZOXULKB-RTBURBONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 391.54, ALogP 2.41, HBA 3, HBD 5, PSA 117.02, QED 0.24
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)NCCC(Cn1cncn1)C1CCCCC1
InChIKey: XDPKKXZLQXHONB-ROPPNANJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.5, ALogP 2.69, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
InChIKey: LPCDOMMRICKOBC-JDXGNMNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.67, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIKey: HWOKKMFQJSXDKU-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): C[C@H]1CN(CCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBKSXFVNXPLNA-PKSNBKSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.64, ALogP 4.86, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VADQRJNCGGKONM-OAQYLSRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430, ALogP 3.69, HBA 5, HBD 1, PSA 77.04, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cn1
InChIKey: KJPHCDRIBYSNBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.55, ALogP 4.33, HBA 7, HBD 1, PSA 114.99, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-XRKRLSELSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)C2C(=O)O)c1
InChIKey: SDFVRVMCCOASEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.98, ALogP 5.58, HBA 5, HBD 1, PSA 92.87, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: XRVNSFDHOMAYDC-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 538.64, ALogP 6.23, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.49, ALogP 3.7, HBA 4, HBD 1, PSA 68.7, QED 0.65
Compound (SMILES): CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1
InChIKey: NXIZKFYYHVTHFH-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma by transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.45, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2C(=O)N(c3ccc(F)cc3)C2C(=O)O)c1
InChIKey: XUCFNKPVYCHTKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.53, ALogP 5.07, HBA 5, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
InChIKey: JTGDXZKJMAMXST-YTMVLYRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 573.09, ALogP 6.88, HBA 5, HBD 1, PSA 92.87, QED 0.22
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VURVNYUMSCKMDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: UALAMQRWRIVLLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.58, ALogP 4.07, HBA 9, HBD 0, PSA 86.01, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ncnc(N)c4cc3-c3ccccc3)cc2)CC1
InChIKey: XZZVNLYLIJCASD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human C33a cells
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 525.66, ALogP 6.44, HBA 7, HBD 1, PSA 85.75, QED 0.28
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at LPA5 receptor in human isolated platelets assessed as inhibition of hexadecyl-LPA-induced platelet aggregation after 3 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)CCc1ccccc1
InChIKey: OEYBHIGZLOCAEO-FOIFJWKZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.57, ALogP 2.87, HBA 8, HBD 2, PSA 131.74, QED 0.42
Compound (SMILES): Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: GNAFTHDBPJUMAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 454.63, ALogP 4.28, HBA 9, HBD 0, PSA 72.87, QED 0.32
Compound (SMILES): CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: LJDQESSYTJNKOI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.75, ALogP 6.09, HBA 8, HBD 0, PSA 59.73, QED 0.19
Compound (SMILES): Cc1cc(-c2nc3cc4c(cc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: PXMXBPLOQSHMBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)sc6cc5CC4)n3C)cccc2n1
InChIKey: MXYJVPGKILUPBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 514.72, ALogP 5.84, HBA 8, HBD 0, PSA 59.73, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6ncoc6cc5CC4)n3C)cccc2n1
InChIKey: HRBGKICNPOCYPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.63, ALogP 5.06, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XBWBWCMBNYVAKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): Cc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIKey: KHTUQDQSUXMHQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.65, ALogP 4.21, HBA 11, HBD 0, PSA 103.83, QED 0.23
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CRDOKQQUTKTJRC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human C33a cells
Measurement: IC50 = 5084 nM (pChEMBL 5.289999961853027)
Descriptors: MW 527.63, ALogP 5.42, HBA 7, HBD 2, PSA 105.72, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C(/C=C/c2ccccc2)CC#N)n1
InChIKey: HUUYOGBICCOZPQ-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C
InChIKey: DOTHXJXYLNKQOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: HRUTWQCXFHLYSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(/C=C/c1ccccc1)CC#N
InChIKey: RMNDMIMZDUFCHM-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: JURMKPGGUGOQIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 605.61, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: XURXMJIMPKTNSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 645.55, ALogP 7.23, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C
InChIKey: FQKBVZIGJYRJIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.62, ALogP 4.46, HBA 9, HBD 0, PSA 86.01, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N7CCCCC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: QWRZAQFQULNINP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.76, ALogP 6.05, HBA 9, HBD 0, PSA 76.11, QED 0.17
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: YZVLQPHHXCJUBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.7, ALogP 5.13, HBA 9, HBD 0, PSA 76.11, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4ncoc4cc3CC2)n1C
InChIKey: PSMOCFUMBCKOPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.53, ALogP 3.5, HBA 9, HBD 0, PSA 86.01, QED 0.34
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: OYUFXMRRZYKKDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: KESMZCYRWONIJD-QFIPXVFZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.62, ALogP 5.43, HBA 6, HBD 2, PSA 100.79, QED 0.33
Compound (SMILES): CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.35, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(-c7cc(C)nn7C)nc6c5CC4)n3C)cccc2n1
InChIKey: NZPLLWYDJFVQEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: JNZMNQVFIPASOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.55, ALogP 3.89, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: DJHAFQLSNXBKIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.58, ALogP 6.52, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC7CC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: KFMDKMLEGDZMCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.72, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: FLIIXHVRMXEDPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 501.58, ALogP 5.53, HBA 7, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XQYFTHHWGHOOSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1
InChIKey: UVIOPWAIOGENCM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.38, ALogP 4.25, HBA 3, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5c(Cl)cc6oc(C)nc6c5CC4)n3C)cccc2n1
InChIKey: HULQLOOBDVQQSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.1, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.2
Compound (SMILES): Cc1[nH]/c(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C
InChIKey: DFVDHJMWARYDNV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.44, ALogP 2.88, HBA 5, HBD 1, PSA 105.43, QED 0.67
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VNUWHBRXYDCOFA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.74, ALogP 6.32, HBA 8, HBD 0, PSA 72.87, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: ILAPINSYTQOSTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 580.68, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): COCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: TZVRVTZSSPWUGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.68, ALogP 5.21, HBA 9, HBD 0, PSA 82.1, QED 0.2
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: MMAVGOXTOMTHGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): CCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: RTMHXVRCXRAHLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
InChIKey: OZZLMZAQJKSGCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)s1
InChIKey: AGHXSXMZVMLSGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.62, ALogP 5.3, HBA 9, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cn1c(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)nnc1-c1ccccc1
InChIKey: PMOFOATUAABMTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.55, ALogP 5.23, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1cc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2cn1
InChIKey: RLZDEABBOHACIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: MXQJCXBZZGUBSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western blot
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.85, ALogP 4.09, HBA 5, HBD 3, PSA 91.56, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: COKSKIXACCXTRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.71, ALogP 6.07, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: YROMCCIDISNCOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: IQFXDOJWHPEPAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: WAWZDKTUQQRILI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 552.63, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: BVMLPMCCWDUGDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 498.66, ALogP 5.29, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: HGTGAIQIJPCZMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.68, ALogP 5.54, HBA 8, HBD 0, PSA 72.87, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: LAGGNVKIMAMGMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 566.65, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): CC(=O)N1CCOc2cc3c(cc21)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: MDWSQWMMLXSJIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 542.71, ALogP 4.67, HBA 8, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): Cc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: CLKWUUNGQCSMKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.55, ALogP 4.32, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: KCBXQUWPZNVZIG-VQTJNVASSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.54, ALogP 2.86, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CC(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: FLPIBFXJTDQPCO-VQTJNVASSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.51, ALogP 2.69, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: KBAMXOZNCXYSJT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 617.5, ALogP 6.45, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: YGOJZWAMJUGUJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 577.55, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): CCc1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: ITVUSPVMUHFUQB-AZUAARDMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 422.49, ALogP 2.13, HBA 6, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)C(F)(F)F)nc4c3CC2)n1C
InChIKey: VCJRZGBNXMAJCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1
InChIKey: UWFRWYGMHWPIMQ-JKSUJKDBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-GXJYFLSQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: ZNHNBEXEBBBFMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.62, ALogP 5.07, HBA 4, HBD 0, PSA 70.83, QED 0.51
Compound (SMILES): CCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: FXBRDXOXJHZPDA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.73, ALogP 5.37, HBA 8, HBD 0, PSA 64.66, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: USKZVJAZXRLUHK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 563.53, ALogP 5.74, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: BYMRLNXYRMIIKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 484.63, ALogP 4.98, HBA 8, HBD 0, PSA 72.87, QED 0.33