lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: NVYMEDQKBQMAKF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 479.5, ALogP 1.35, HBA 10, HBD 1, PSA 123.94, QED 0.56
Compound (SMILES): CC1CCN(C(=O)N(Cc2ccc(C(=N)NO)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KXJCWRLQLZOYIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 495.61, ALogP 3.69, HBA 5, HBD 4, PSA 125.83, QED 0.24
Compound (SMILES): CC1CCN(C(=O)N(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WXLILDXQUZIWFM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.61, ALogP 3.67, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: QAQMESYTRBVRBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 558.75, ALogP 4.78, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)/C=C/C(=O)OC)ccc3n2CCN(CC)CC)cc1
InChIKey: NIHXAEHUKKYQEW-CCEZHUSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.59, ALogP 4.04, HBA 7, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1
InChIKey: QIIKEXXYYPDZHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.57, ALogP 5.1, HBA 6, HBD 0, PSA 42.65, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC(=O)CBr)cc2)CC1
InChIKey: BJAUVSZJAWLQJQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.43, ALogP 4.47, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): FCC1Cc2ccc(I)cc2CN1
InChIKey: VNLSZKOFVZLVCH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 291.11, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: UDQTWCPWUCXLPN-CUUMVBPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 414.93, ALogP 3.08, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@@H]1CCCO1
InChIKey: JASMTTLIMCQUTI-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3ccccc23)n1
InChIKey: YGNDGXONMOELRB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-MQNAVGNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C=C(Cl)C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: MVSBLZZXOLNTIU-NGCYQRTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.92, ALogP 2.4, HBA 5, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5
InChIKey: VGEFGSWMGRTTKI-SDXGEFGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.87, ALogP 2.3, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: KFGUVXFIUYMGHH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 465.58, ALogP 3.43, HBA 4, HBD 3, PSA 119.59, QED 0.29
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1ccc(C(=N)NO)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: BAHWCCUGNLIIBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 495.61, ALogP 3.83, HBA 5, HBD 4, PSA 125.83, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
InChIKey: IHUDYFAESCLJTD-MSOLQXFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.6, ALogP 2.14, HBA 3, HBD 4, PSA 68.43, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)NC[C@H]1CCCO1
InChIKey: OGGKHNKZMNJZRQ-ZWKOTPCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 2.4, HBA 3, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCO1
InChIKey: JASMTTLIMCQUTI-ZWKOTPCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): CN(C)C1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: GOZHUVSZDFEZQU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 390.53, ALogP 3.89, HBA 5, HBD 1, PSA 54.62, QED 0.69
Compound (SMILES): Nc1cccc(-c2ccc(OCC3CC4CCN3CC4)c3ccccc23)n1
InChIKey: LVAYROCXCGELAH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.47, ALogP 4.35, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CCCN(CCC)C1COc2c(O)cccc2C1
InChIKey: PXSSMALRVSYAFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): C=C(Cl)C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(C)C2C5
InChIKey: PTGZFXLUQBYANI-TVXOJQFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid receptor kappa 1 from bovine striatal Membranes
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.85, ALogP 1.62, HBA 5, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: WPECHTREAJBIKW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1
InChIKey: WWOVBVYUUUDWEQ-URZJWIJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 336.48, ALogP 4.03, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): Oc1cccc(Cl)c1
InChIKey: HORNXRXVQWOLPJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 128.56, ALogP 2.05, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YSPOTMDNGADFCJ-WUVHBKSUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 609.72, ALogP 6.86, HBA 8, HBD 1, PSA 114.5, QED 0.09
Compound (SMILES): N=C(N)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: CEAMGXQGUYMUIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.61, ALogP 3.82, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): N/C(=N\O)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: GJDCYHGXHQTSHH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 495.61, ALogP 3.63, HBA 5, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCC3)CC1
InChIKey: AARJQDPYTYPQGF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.48, ALogP 2.45, HBA 5, HBD 1, PSA 54.62, QED 0.9
Compound (SMILES): NC1C2CCC1c1c2cccc1C(F)(F)F
InChIKey: HHIJEPNAHYLKPE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl
InChIKey: CZJMQTZQSNUDNV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Clc1ccc2c(c1Cl)CNCCC2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT V53A mutant
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.11, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCC3)n1
InChIKey: LKMDSVRPEYBFHA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.44, ALogP 3.29, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCC2
InChIKey: ASCIWHQKWHDNRB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.4, ALogP 2.76, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN1CCC(Oc2ccc(-c3cccc(N)n3)c3ccccc23)C1
InChIKey: KULJYMFZZGRXIP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): CN1CCCC1COc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: GNKJVGOVADALEV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)CBr)ccc3n2CCN(CC)CC)cc1
InChIKey: BHQGYLBZJOENGC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.44, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MXQILORYEGTCPD-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 399.81, ALogP 3.11, HBA 4, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCCO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FSOBGMBQSLWEPZ-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.86, ALogP 2.97, HBA 4, HBD 3, PSA 61.72, QED 0.65
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)N)c3)C(=O)N3CCCCCC3)ccc2c1
InChIKey: LMZXSQIAAPRXML-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.63, ALogP 3.82, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: CDNXXXVILORSOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 495.61, ALogP 3.63, HBA 5, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)NO)cc3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: JCJFSVQMDSAIRQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 525.63, ALogP 3.7, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: GEBTZAHBWZLPGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 479.61, ALogP 3.81, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): C[C@H](Cc1ccc(OCC(N)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MDPGYFIGIJWUFG-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.86, ALogP 2.46, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc6c(O)ccc7c6[C@@]42CCN(C)[C@@H]3C7)[C@H]1C5
InChIKey: AJDLRTLLEAPIOA-ZQUSMLRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Evaluation for the inhibition of kappa opioid binding to bovine striatal membranes by the affinity ligand 1 nM [3H]-U-69,593 radiolabeled opioid
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 746.91, ALogP 2.13, HBA 12, HBD 4, PSA 157.74, QED 0.24
Compound (SMILES): CCC1CCN(C(=O)C(Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: VFAFHVAMVOWFAO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Compound was evaluated for its inhibitory activity against kallikrein
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 540.76, ALogP 4.83, HBA 6, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
InChIKey: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor (Experiment 1)
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.54, ALogP 4.01, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCC2
InChIKey: CNRQNFFMXHNVBU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.43, ALogP 3.15, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1cccc(C(=N)NO)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FJIYDNIQKFTEOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 495.61, ALogP 3.83, HBA 5, HBD 4, PSA 125.83, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1297.3
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
InChIKey: GKIYTUZZUSXSMR-UIAACRFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [ 3H]-naloxone from rat brain membrane mu opioid receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8168 nM (pChEMBL 5.090000152587891)
Descriptors: MW 330.47, ALogP 2.25, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.22, ALogP 5.24, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: PCYNRFPIZWFFRC-TYCQWZJGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in the rat striatal membranes using [3H]spiroperidol
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.5, ALogP 3.4, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: KBVYTXIGZVJMDH-UIAACRFSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: FDLOBNTWQDSHPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (TRalpha1) and an alkaline phosphate reporter gene downstream thyroid response element TRAF-alpha1 was determined
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 444.12, ALogP 5.46, HBA 3, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): NC12CCC(c3ccccc3)(CC1)CC2
InChIKey: JXMVQBDHMBOHDH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 201.31, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1)Nc1ccccc1
InChIKey: SFOPYGCNCVLSTB-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.59, ALogP 2.86, HBA 3, HBD 4, PSA 68.43, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: LKQZEJBBPOCVHU-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.71, ALogP 4.2, HBA 4, HBD 3, PSA 86.27, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIKey: ONMKFGZUBQSUFN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 1.97, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): Nc1nc2ccccc2n1N
InChIKey: JPVWRXBVNNXNND-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by inducible NOS from mouse macrophage J774 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 148.17, ALogP 0.33, HBA 4, HBD 2, PSA 69.86, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: NCMRRZQCMRUVIY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 242.3, ALogP -0.66, HBA 4, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)O[C@H](C)[C@@H](C)O1
InChIKey: LUBRBIXAPOXZGB-RTBURBONSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from monkey liver
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.56, ALogP 5.73, HBA 3, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): COc1ccc2c(ccn2CCN(C)C)c1
InChIKey: HRCTXPIFQNOZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 2.21, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(C)(C)C
InChIKey: NOXBXXMBNRACPR-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.7, ALogP 4.06, HBA 3, HBD 3, PSA 59.97, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNC1CCCCC1
InChIKey: YPBUSZBTDZOKNZ-URZJWIJPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.53, ALogP 3.84, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C
InChIKey: RGGGRGFCVIHGAI-JEBQAFNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.44, ALogP 2.48, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCN(CC)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: XEFAZJTWHJDIME-UIAACRFSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.49, ALogP 3.26, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of human TREK1 expressed in whole COS cells assessed as reduction in channel currents
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)O[C@H](C)[C@@H](C)O1
InChIKey: BNHLITZQJDEFQG-QZTJIDSGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from monkey liver
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.56, ALogP 5.44, HBA 4, HBD 3, PSA 79.82, QED 0.57
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
InChIKey: KHQLKMURGRQDRK-VOQZNFBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.53, ALogP 3.79, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1c2n(c3ccc(Cl)cc13)CCNC2
InChIKey: JJJQHZGAEPDWLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 236.7, ALogP 2.41, HBA 3, HBD 1, PSA 26.19, QED 0.82
Compound (SMILES): COc1ccccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: MQBFVOJTCPVYPE-IZLXSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 543.74, ALogP 5.19, HBA 4, HBD 3, PSA 69.2, QED 0.21
Compound (SMILES): CN(C)CCn1ccc2cc(F)c(F)cc21
InChIKey: WRKQSUFFRMEWEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 224.25, ALogP 2.48, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)O[C@H](C)[C@@H](C)O1
InChIKey: WUEHURHTEPWPPO-QZTJIDSGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from monkey liver
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 506.54, ALogP 5.2, HBA 5, HBD 4, PSA 126.35, QED 0.36
Compound (SMILES): O=C1C(O)=C(O)O[C@@H]1[C@@H](O)CO
InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.41
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)N1
InChIKey: CDALGRHRPPTQPM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 202.21, ALogP 0.67, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: UHYGTCSPRAOTBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 562.74, ALogP 6.49, HBA 7, HBD 1, PSA 103.18, QED 0.21
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with androstenedione
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing chimeric mGluR3/1a receptor
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: WWCOYKGGJVFNGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccn1)C(=O)CC2
InChIKey: URWLQWBEXRFSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)nc1
InChIKey: JOOQXUJRKXIPED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 3.04, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncc(Cl)cc1Cl)C(=O)CC2
InChIKey: UTKWUVCLIJBSRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.31, ALogP 4.04, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT2) receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GABMQILPAPONQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-[Sar1,Leu8]angiotensin II from human AT1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.76, ALogP 6.74, HBA 7, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tissue.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)/C(=C\C=C\c1cc2ccccc2[nH]1)OC
InChIKey: AUGIGZGPNISFRF-WYMAPRSLSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 51.32, QED 0.4
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: XDHNQDDQEHDUTM-JQWOJBOSSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 622.84, ALogP 4.69, HBA 9, HBD 4, PSA 134.91, QED 0.3
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-MRXNPFEDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: FSLBQTAGYFUJKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.51, ALogP 3.36, HBA 6, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CSc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FCRDFQWYMOBSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.52, ALogP 3.06, HBA 8, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): N[C@H](C(=O)O)C12CC(C(=O)O)(C1)C2
InChIKey: KNSHLWJBSDBBRH-XOJFDHPMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory activity against Metabotropic glutamate receptor 1 in the rat LLC-PK1/HEK 293 cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.18, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
InChIKey: OSTVSACFFDGYPT-FUKCDUGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required to inhibit human trypsin enzyme was determined
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.53, ALogP -0.42, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: SJLVVNVCCNUXHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.45, ALogP 2.64, HBA 7, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): C=Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FLVUYAPQRNSZDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.46, ALogP 2.98, HBA 7, HBD 1, PSA 85.36, QED 0.82
Compound (SMILES): O=C(O)[C@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-PWNYCUMCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FVASPVMUIHTHCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.48, ALogP 2.9, HBA 7, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 334.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZWXUIJOENHRFLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.59, ALogP 4.27, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of binding to rat mGluR1a (metabotropic glutamate receptor) expressed in HEK-293 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: QTYFXTWDKLMQPO-MBIQTGHCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required to inhibit human trypsin enzyme was determined
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.55, ALogP -1.72, HBA 9, HBD 5, PSA 192.61, QED 0.22
Compound (SMILES): Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: PGUYNSUWECOWIP-BUSXIPJBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required to inhibit human trypsin enzyme was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.55, ALogP -0.71, HBA 8, HBD 5, PSA 183.5, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)OC2
InChIKey: TVSFBCFQMGXADL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.42, ALogP 2.34, HBA 7, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): Cc1cnc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)s1
InChIKey: SSFFYRPUPWNGCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat SERT
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65