lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-GJGLBJJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PNEZFQDSJJGXSD-RHGDZWTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 39120 nM (pChEMBL 4.409999847412109)
Descriptors: MW 300.83, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CC[C@H]2[C@H](N)c2cccc(Cl)c2)cc1
InChIKey: ZJCWLLGZOSPFGL-BJKOFHAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.96, ALogP 5.82, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: LCIHAEIDPNKLAE-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 4987 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.7, ALogP 6.73, HBA 2, HBD 1, PSA 29.26, QED 0.4
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CCCCC(c1cccc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: IUNNNLPJQWHQNA-AKQSQHNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 360.9, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.71
Compound (SMILES): CCCCC(CCCC)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SLAKMAJONHWLOD-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 31780 nM (pChEMBL 4.5)
Descriptors: MW 322.92, ALogP 5.16, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human TRbeta1
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21
InChIKey: SEVICIFJHBFRBO-OIADKPKDSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-SVRRBLITSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-HTRCEHHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition of NKA-induced airway contraction of isolated hamster trachea (ht) was used as a measure of NK2-receptor antagonist activity.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChIKey: TVFDRZUBPCJTOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: RFZRCCVCGACDPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.45, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): NC[C@@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-POYBYMJQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-XPUUQOCRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-POYBYMJQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [125I]trans-8-OH-PIPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-JLMCIHFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 22370 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: GGMOAAYTTMGFAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 5.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): NC[C@@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-XPUUQOCRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: CITUWUCPAPAZQE-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): COc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: JNBBLYXYLWVZBN-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 2919 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.49, ALogP 4.56, HBA 3, HBD 1, PSA 38.49, QED 0.7
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-MNNMKWMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 22410 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-GJGLBJJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 8048 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ALRYLNXZUBATMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PMIFCTYXFYHHCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 6.37, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-SCZZXKLOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-PSASIEDQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
InChIKey: OYZQESBTDIZNIE-HKBOAZHASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease (MMP-9)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 453.47, ALogP 1.22, HBA 5, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-ATTQYFOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human Opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 3913 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-NRRUETGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 16460 nM (pChEMBL 4.78000020980835)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: CMTHWWKNGGNXPC-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 5013 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VISGIBRPWASVGY-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-YPJRHXLCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 10090 nM (pChEMBL 5)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XHPRSCKHNNCQRZ-IXDOHACOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease (MMP-9)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.46, ALogP 0.88, HBA 5, HBD 5, PSA 141.75, QED 0.35
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-QIFDKBNDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 7579 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Agonist activity at rat NK3R
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(Br)cc3)CC2)CC1
InChIKey: ZVCMZXYHBQKEGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.49, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-KXNJDZORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 4978 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-JTGIGXABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 5958 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: IJCQDLHWIZVIEL-VNQPRFMTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease (MMP-9)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.45, ALogP 0.28, HBA 6, HBD 5, PSA 154.64, QED 0.33
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: GODAADHOVFGQSP-OUKQBFOZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.42, ALogP 6.48, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): C[N+]1(C)CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2.[I-]
InChIKey: PUEDZOLPBZTYDQ-UNUAAEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of radioligand [3H]U-69593 binding to kappa 1 receptor of guinea pig brain
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.47, ALogP 3.93, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIKey: TUTOEKVFOVDKCV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration for retinoic acid receptor RAR beta transcriptional activation
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.44, ALogP 5.13, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21
InChIKey: BCKLKOYFMACAMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration for retinoic acid receptor RAR beta transcriptional activation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.43, ALogP 4.97, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory potency against Tyrosine phosphatase SHP2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: VRHOBXXCNBZJRX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSGFDJRPCOJARA-SBNLOKMTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli Thymidylate synthase (TS).
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 1.78, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of NPC1L1 (unknown origin) assessed as inhibition of cholesterol cellular uptake by BCA colorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)ccc21
InChIKey: WTKJHVPWANEVRO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration for retinoic acid receptor RAR beta transcriptional activation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.43, ALogP 5.26, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1
InChIKey: MJLHALWWIZZOGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.31, ALogP 2.03, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: NORGAKNCZQAZKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.79, ALogP 4.05, HBA 5, HBD 2, PSA 63.36, QED 0.44
Compound (SMILES): O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XRESPDQVPMSLGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: YOZNRICYONRPFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12
InChIKey: ITEOYMDBIKROSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.33, ALogP 4.56, HBA 5, HBD 2, PSA 63.81, QED 0.2
Compound (SMILES): Cc1cc2nc(OCC/N=C(\S)Nc3ccc(Br)cn3)c3cccn3c2cc1C
InChIKey: KFMGHZLWRUNPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3ccccc3C[C@]2(C)C1
InChIKey: POUJDAQKDOGDRQ-NHCUHLMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [35S]GTP-gamma-S, binding in Guinea pig Caudate stimulated by the Opioid receptor delta 1 agonist Delta-SNC80
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.44, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: RFZUCSKCTHWLOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.79, ALogP 4.66, HBA 5, HBD 2, PSA 63.48, QED 0.32
Compound (SMILES): O=c1c2cccn2c2cccc(F)c2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: CAGLBGYLRFBUID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Compound was tested for inhibition of plasma kallikrein
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C[C@]12Cc3ccccc3C[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2
InChIKey: ITGNKLZJCRMFGA-VSGBNLITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the inhibition of [35S]GTP-gamma-S, binding in Guinea pig Caudate stimulated by the Opioid receptor delta 1 agonist Delta-SNC80
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.56, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XULBSRLCPNINGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.34, ALogP 3.4, HBA 5, HBD 2, PSA 63.36, QED 0.47
Compound (SMILES): O=c1n(CCNC(=S)Nc2ccc(Br)cn2)c2ccccc2c2ccnn12
InChIKey: GNOWWFBDFYHLSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=c1c2cccn2c2c(F)cc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: WMPFAYZWJLDESC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.32, ALogP 4.09, HBA 5, HBD 2, PSA 63.69, QED 0.26
Compound (SMILES): C=CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: LMDRHVQXMBGSGU-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 199.25, ALogP 0.32, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): O=c1c2cccn2c2ccc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: RASMUIBDADGVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): O=c1c2cccn2c2c(F)cccc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: ZBBQEKIXWQOPJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CC(=N)Nc1cccc(CN)c1
InChIKey: XPQAJKGBNGGGQF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin expressed as dissociation constant
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Compound was tested to inhibit lipoprotein lipase (LPL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): Cc1cc2c(cc1C(=O)c1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: GLVGHPNCCBMWFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: LAGUWJUZJRIYRI-UFYCRDLUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 539.66, ALogP 0.91, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Cc1cc2c(cc1C(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XJSNHTMGLPUJFA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.5, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChIKey: KNVNYVWRFXGLRO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 348.49, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CO1)C(C)(C)CCC2(C)C
InChIKey: DAUWSBRWCVRVRP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.49, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
InChIKey: IQIDRTFMVGFIEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.51, ALogP 6.12, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-SVRRBLITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for H3 receptor competition binding using [3H]- Na-methylhistamine
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human TRalpha1
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at RARgamma (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChIKey: TVFDRZUBPCJTOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: RFZRCCVCGACDPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 338.45, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-XPUUQOCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-POYBYMJQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against D2H (high-affinity states) receptor in infected HEK 293 cells.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79